Showing metabocard for 4-(trifluoromethyl)benzaldehyde (MMDBc0054259)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:02:13 UTC
Update Date2022-09-01 02:28:05 UTC
Metabolite IDMMDBc0054259
Metabolite Identification
Common Name4-(trifluoromethyl)benzaldehyde
Description4-(Trifluoromethyl)benzaldehyde belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review a significant number of articles have been published on 4-(Trifluoromethyl)benzaldehyde.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5a642faa88>


  Mrv1652309112101202D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5a642faa88>

HMDB0246314
     RDKit          3D
4-(Trifluoromethyl)benzaldehyde
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.8372   -0.7503   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    0.2065   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.1153   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    1.2202   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    1.1239   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.1139    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -0.1891    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.1637    1.1111 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    1.0215    0.7403 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.3902   -0.9800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -1.2225    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -1.1081   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    1.2274   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    2.2143   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    1.9868    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -2.1857    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -1.9924   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
 11 16  1  0
 12 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f5a642faa88>


  Mrv1652309112101202D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054259

> <DATABASE_NAME>
MIME

> <SMILES>
FC(F)(F)C1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H

> <INCHI_KEY>
BEOBZEOPTQQELP-UHFFFAOYSA-N

> <FORMULA>
C8H5F3O

> <MOLECULAR_WEIGHT>
174.122

> <EXACT_MASS>
174.02924927

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.48034984740506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(trifluoromethyl)benzaldehyde

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.563596642333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.11212030798198

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
38.6157

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-(trifluoromethyl)benzoyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f5a642faa88>

HMDB0246314
     RDKit          3D
4-(Trifluoromethyl)benzaldehyde
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.8372   -0.7503   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    0.2065   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.1153   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    1.2202   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    1.1239   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.1139    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -0.1891    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.1637    1.1111 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    1.0215    0.7403 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.3902   -0.9800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -1.2225    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -1.1081   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    1.2274   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    2.2143   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    1.9868    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -2.1857    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -1.9924   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
 11 16  1  0
 12 17  1  0
M  END
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PDB for #<Metabolite:0x00007f5a642faa88>

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       1.334  -3.850   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -0.206  -2.310   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x00007f5a642faa88>

COMPND    HMDB0246314
HETATM    1  O1  UNL     1       3.837  -0.750  -0.253  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.071   0.206  -0.160  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.626   0.115  -0.122  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.789   1.220  -0.097  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.585   1.124  -0.030  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.231  -0.114   0.023  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.703  -0.189   0.159  1.00  0.00           C  
HETATM    8  F1  UNL     1      -3.053  -1.164   1.111  1.00  0.00           F  
HETATM    9  F2  UNL     1      -3.194   1.022   0.740  1.00  0.00           F  
HETATM   10  F3  UNL     1      -3.396  -0.390  -0.980  1.00  0.00           F  
HETATM   11  C7  UNL     1      -0.422  -1.223   0.002  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.968  -1.108  -0.070  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.526   1.227  -0.126  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.245   2.214  -0.139  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.216   1.987   0.001  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.883  -2.186   0.028  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.621  -1.992  -0.088  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   12
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   11
CONECT    7    8    9   10
CONECT   11   12   12   16
CONECT   12   17
END
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SMILES for #<Metabolite:0x00007f5a642faa88>

FC(F)(F)C1=CC=C(C=O)C=C1
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INCHI for #<Metabolite:0x00007f5a642faa88>

InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H
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Synonyms
ValueSource
Para-(trifluoromethyl)benzaldehydeHMDB
Molecular FormulaC8H5F3O
Average Mass174.122
Monoisotopic Mass174.02924927
IUPAC Name4-(trifluoromethyl)benzaldehyde
Traditional Namep-(trifluoromethyl)benzoyl
CAS Registry NumberNot Available
SMILES
FC(F)(F)C1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H
InChI KeyBEOBZEOPTQQELP-UHFFFAOYSA-N