3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid

C12H9F3N2O2 — CID 67213701

IUPAC3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid
SMILESCc1cncn1-c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O2/c1-7-5-16-6-17(7)10-3-8(11(18)19)2-9(4-10)12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyGGSUKVFTTLTIJG-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.90
Rot. Bonds2

About 3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid

3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid (PubChem CID 67213701) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid
PubChem CID67213701
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid
SMILESCc1cncn1-c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O2/c1-7-5-16-6-17(7)10-3-8(11(18)19)2-9(4-10)12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyGGSUKVFTTLTIJG-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methylimidazol-1-yl)benzoic acid
CID 82512347
tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 86606803
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 155804240
N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole
CID 158244433
N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2-dihydrotriazol-2-ium-5-carboxamide
CID 143628359
3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid
CID 137353606
3-[3-[4-(2-methoxy-4-methylphenyl)-3-pyridinyl]imidazol-4-yl]-5-(trifluoromethyl)benzoic acid
CID 123666768
1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
CID 160510157
1-[3-[3-chloro-5-(trifluoromethyl)phenyl]imidazol-4-yl]-2-methylpropan-1-amine
CID 102969902
(1R)-1-[3-[3-chloro-5-(trifluoromethyl)phenyl]imidazol-4-yl]propan-1-amine
CID 104944066
(1S)-1-[3-[3-bromo-5-(trifluoromethyl)phenyl]imidazol-4-yl]ethanamine
CID 104943209

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid (CID 67213701) is 3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid is Cc1cncn1-c1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is GGSUKVFTTLTIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-7-5-16-6-17(7)10-3-8(11(18)19)2-9(4-10)12(13,14)15/h2-6H,1H3,(H,18,19).
What are the key properties of 3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid?
3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 270.21 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67213701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).