N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-1-carboxamide

• ChemBase ID: 257239
• Molecular Formular: C13H12F3N3O
• Molecular Mass: 283.2490896
• Monoisotopic Mass: 283.09324668
• SMILES: n1(C(=O)NCCc2ccc(C(F)(F)F)cc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O/c14-13(15,16)11-3-1-10(2-4-11)5-6-18-12(20)19-8-7-17-9-19/h1-4,7-9H,5-6H2,(H,18,20)
• InChIKey: ABZVKDNWJDVDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-{2-[4-(trifluoromethyl)phenyl]ethyl}imidazole-1-carboxamide
• Synonyms: N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099633
• PubChem SID: 164313149
• PubChem CID: 39869928

CALCULATED PROPERTIES

• Acid pKa: 15.31878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9551203
• LogD (pH = 7.4): 1.955691
• Log P: 1.9556983
• Molar Refractivity: 67.1978 cm^3
• Polarizability: 24.607521 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.437

Product Information

• Purity: 95%