N-{3-chloro-3-[4-(2-fluorophenyl)phenyl]-2-methylprop-2-en-1-ylidene}hydroxylamine

• ChemBase编号: 96550
• 分子式: C16H13ClFNO
• 平均质量: 289.7319232
• 单一同位素质量: 289.06696994
• SMILES: N(=C\C(=C(\c1ccc(cc1)c1ccccc1F)/Cl)\C)/O
• Canonical SMILES: O/N=C/C(=C(/c1ccc(cc1)c1ccccc1F)\Cl)/C
• InChI: InChI=1S/C16H13ClFNO/c1-11(10-19-20)16(17)13-8-6-12(7-9-13)14-4-2-3-5-15(14)18/h2-10,20H,1H3
• InChIKey: NALTUZHWFHPPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-chloro-3-[4-(2-fluorophenyl)phenyl]-2-methylprop-2-en-1-ylidene}hydroxylamine
• IUPAC传统名: N-{3-chloro-3-[4-(2-fluorophenyl)phenyl]-2-methylprop-2-en-1-ylidene}hydroxylamine
• 别名: 3-chloro-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-2-methylacrylaldehyde oxime

登记号

• MDL号: MFCD00662483
• PubChem SID: 162083199
• PubChem CID: 9582343

理论计算性质

• Acid pKa: 9.412934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3263307
• LogD (pH = 7.4): 4.322308
• Log P: 4.326491
• 摩尔折射率: 80.3821 cm^3
• 极化性: 31.361353 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true