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

• ChemBase编号: 253002
• 分子式: C12H11F2N3O
• 平均质量: 251.2320464
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (E)-N-{2-[1-(difluoromethyl)-1H-imidazol-2-yl]-1-phenylethylidene}hydroxylamine
• IUPAC传统名: (E)-N-{2-[1-(difluoromethyl)imidazol-2-yl]-1-phenylethylidene}hydroxylamine
• 别名: (1E)-2-[1-(difluoromethyl)-1H-imidazol-2-yl]-1-phenylethanone oxime

登记号

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

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.0228615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2945495
• LogD (pH = 7.4): 2.00143
• Log P: 2.402862
• 摩尔折射率: 62.342 cm^3
• 极化性: 23.16316 Å^3
• 极化表面积: 50.41 Å^2

分子性质

理化性质

• 熔点: 150 - 152°C
• 疏水性(logP): 1.98

产品相关信息

• 纯度: 95%