N-{[3-(trifluoromethyl)phenyl]methyl}-1H-imidazole-1-carboxamide

• ChemBase ID: 280952
• Molecular Formular: C12H10F3N3O
• Molecular Mass: 269.2225096
• Monoisotopic Mass: 269.07759662
• SMILES: n1(C(=O)NCc2cc(C(F)(F)F)ccc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O/c13-12(14,15)10-3-1-2-9(6-10)7-17-11(19)18-5-4-16-8-18/h1-6,8H,7H2,(H,17,19)
• InChIKey: SYZBBRLEJXJIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(trifluoromethyl)phenyl]methyl}-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-{[3-(trifluoromethyl)phenyl]methyl}imidazole-1-carboxamide
• Synonyms: N-[3-(trifluoromethyl)benzyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099691
• PubChem SID: 180666483
• PubChem CID: 35921992

CALCULATED PROPERTIES

• Acid pKa: 15.274943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6664592
• LogD (pH = 7.4): 1.6670297
• Log P: 1.667037
• Molar Refractivity: 62.4428 cm^3
• Polarizability: 22.80008 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%