2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]-1-phenylethan-1-one

• ChemBase ID: 249466
• Molecular Formular: C16H12F2N2O
• Molecular Mass: 286.2760864
• Monoisotopic Mass: 286.09176945
• SMILES: n1(c(nc2c1cccc2)CC(=O)c1ccccc1)C(F)F
• Canonical SMILES: O=C(c1ccccc1)Cc1nc2c(n1C(F)F)cccc2
• InChI: InChI=1S/C16H12F2N2O/c17-16(18)20-13-9-5-4-8-12(13)19-15(20)10-14(21)11-6-2-1-3-7-11/h1-9,16H,10H2
• InChIKey: PKBSVDFYTLCLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]-1-phenylethan-1-one
• IUPAC Traditional name: 2-[1-(difluoromethyl)-1,3-benzodiazol-2-yl]-1-phenylethanone
• Synonyms: 2-[1-(difluoromethyl)-1H-benzimidazol-2-yl]-1-phenylethanone

Database IDs

• MDL Number: MFCD06655827
• PubChem SID: 164305376
• PubChem CID: 4962407

CALCULATED PROPERTIES

• Acid pKa: 12.060973
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1367335
• LogD (pH = 7.4): 4.1788588
• Log P: 4.1794705
• Molar Refractivity: 74.476 cm^3
• Polarizability: 29.191038 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 116°C
• Hydrophobicity(logP): 3.084

Product Information

• Purity: 95%