4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid

• ChemBase ID: 280321
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: c1(c(nc([nH]1)C(F)(F)F)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c(nc1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)10-15-7(8(16-10)9(17)18)6-4-2-1-3-5-6/h1-5H,(H,15,16)(H,17,18)
• InChIKey: LPTQKTRSHLWSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 5-phenyl-2-(trifluoromethyl)-3H-imidazole-4-carboxylic acid
• Synonyms: 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09802210
• PubChem SID: 180665852
• PubChem CID: 25324061

CALCULATED PROPERTIES

• Acid pKa: 3.477472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7115302
• LogD (pH = 7.4): -0.46712917
• Log P: 2.7208288
• Molar Refractivity: 56.3616 cm^3
• Polarizability: 21.604883 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%