(Z)-N-{2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]-1-phenylethylidene}hydroxylamine

• ChemBase ID: 252936
• Molecular Formular: C16H13F2N3O
• Molecular Mass: 301.2907264
• Monoisotopic Mass: 301.10266849
• SMILES: n1(c(nc2c1cccc2)C/C(=N/O)/c1ccccc1)C(F)F
• Canonical SMILES: O/N=C(\c1ccccc1)/Cc1nc2c(n1C(F)F)cccc2
• InChI: InChI=1S/C16H13F2N3O/c17-16(18)21-14-9-5-4-8-12(14)19-15(21)10-13(20-22)11-6-2-1-3-7-11/h1-9,16,22H,10H2/b20-13-
• InChIKey: UZKNCWWTXPZHJE-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-{2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]-1-phenylethylidene}hydroxylamine
• IUPAC Traditional name: (Z)-N-{2-[1-(difluoromethyl)-1,3-benzodiazol-2-yl]-1-phenylethylidene}hydroxylamine
• Synonyms: (1Z)-2-[1-(difluoromethyl)-1H-benzimidazol-2-yl]-1-phenylethanone oxime

Database IDs

• MDL Number: MFCD08691241
• PubChem SID: 164308846
• PubChem CID: 16227514

CALCULATED PROPERTIES

• Acid pKa: 7.0432496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.12299
• LogD (pH = 7.4): 3.6683125
• Log P: 4.1889505
• Molar Refractivity: 78.2977 cm^3
• Polarizability: 30.551552 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.574

Product Information

• Purity: 95%