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

• ChemBase ID: 291716
• Molecular Formular: C5H3F3N2O2
• Molecular Mass: 180.0847296
• Monoisotopic Mass: 180.01466201
• SMILES: O=C(c1cnc(C(F)(F)F)[nH]1)O
• Canonical SMILES: OC(=O)c1cnc([nH]1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-1-2(10-4)3(11)12/h1H,(H,9,10)(H,11,12)
• InChIKey: DQPSZGHYQKCZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78016-98-5
• MDL Number: MFCD10696306
• PubChem SID: 180677247
• PubChem CID: 12699991

CALCULATED PROPERTIES

• Acid pKa: 3.5234256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2793083
• LogD (pH = 7.4): -2.044878
• Log P: 0.49377072
• Molar Refractivity: 31.5974 cm^3
• Polarizability: 11.275575 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%