5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 243473
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(nc([nH]c1C)c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc([nH]c1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c1-6-9(11(18)19)17-10(16-6)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
• InChIKey: HRUGKWPGIJLEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08276076
• PubChem SID: 164299383
• PubChem CID: 43445097

CALCULATED PROPERTIES

• Acid pKa: 1.2718649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.110033
• LogD (pH = 7.4): -0.09735909
• Log P: 1.2603447
• Molar Refractivity: 72.122 cm^3
• Polarizability: 22.716846 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.312

Product Information

• Purity: 95%