(E)-N-{1-[4-(difluoromethyl)phenyl]-5-methoxypentylidene}hydroxylamine

• ChemBase编号: 172951
• 分子式: C13H17F2NO2
• 平均质量: 257.2763864
• 单一同位素质量: 257.12273523
• SMILES: c1cc(ccc1/C(=N/O)/CCCCOC)C(F)F
• Canonical SMILES: COCCCC/C(=N\O)/c1ccc(cc1)C(F)F
• InChI: InChI=1S/C13H17F2NO2/c1-18-9-3-2-4-12(16-17)10-5-7-11(8-6-10)13(14)15/h5-8,13,17H,2-4,9H2,1H3/b16-12+
• InChIKey: PDTZAYCAXLZIHL-FOWTUZBSSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{1-[4-(difluoromethyl)phenyl]-5-methoxypentylidene}hydroxylamine
• IUPAC传统名: (E)-N-{1-[4-(difluoromethyl)phenyl]-5-methoxypentylidene}hydroxylamine
• 别名: 5-Methoxy-1-[4-(difluoromethyl)phenyl]-1-pentanone Oxime

登记号

• PubChem SID: 164228861
• PubChem CID: 71750079

理论计算性质

• Acid pKa: 8.15644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.724476
• LogD (pH = 7.4): 2.6557841
• Log P: 2.7255821
• 摩尔折射率: 65.8753 cm^3
• 极化性: 24.771873 Å^3
• 极化表面积: 41.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate

详细说明

Toronto Research Chemicals - M262550

Defluoro Fluvoxamine intermediate.