(E)-N-{2-[1-(difluoromethyl)-1H-imidazol-2-yl]-1-phenylethylidene}hydroxylamine

• ChemBase ID: 253002
• Molecular Formular: C12H11F2N3O
• Molecular Mass: 251.2320464
• Monoisotopic Mass: 251.08701843
• SMILES: n1(c(C/C(=N\O)/c2ccccc2)ncc1)C(F)F
• Canonical SMILES: O/N=C(/c1ccccc1)\Cc1nccn1C(F)F
• InChI: InChI=1S/C12H11F2N3O/c13-12(14)17-7-6-15-11(17)8-10(16-18)9-4-2-1-3-5-9/h1-7,12,18H,8H2/b16-10+
• InChIKey: BCMWJZWLYLDLMK-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{2-[1-(difluoromethyl)-1H-imidazol-2-yl]-1-phenylethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{2-[1-(difluoromethyl)imidazol-2-yl]-1-phenylethylidene}hydroxylamine
• Synonyms: (1E)-2-[1-(difluoromethyl)-1H-imidazol-2-yl]-1-phenylethanone oxime

Database IDs

• MDL Number: MFCD08691286
• PubChem SID: 164308912
• PubChem CID: 16227559

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.0228615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2945495
• LogD (pH = 7.4): 2.00143
• Log P: 2.402862
• Molar Refractivity: 62.342 cm^3
• Polarizability: 23.16316 Å^3
• Polar Surface Area: 50.41 Å^2

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%