[(3-chloro-2,4-difluorophenyl)methyl](methyl)[2-(methylamino)ethyl]amine

• ChemBase编号: 369020
• 分子式: C11H15ClF2N2
• 平均质量: 248.7000064
• 单一同位素质量: 248.08918261
• SMILES: c1(c(c(CN(CCNC)C)ccc1F)F)Cl
• Canonical SMILES: CN(CCNC)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C11H15ClF2N2/c1-15-5-6-16(2)7-8-3-4-9(13)10(12)11(8)14/h3-4,15H,5-7H2,1-2H3
• InChIKey: FXZLJAJNGADDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-2,4-difluorophenyl)methyl](methyl)[2-(methylamino)ethyl]amine
• IUPAC传统名: [(3-chloro-2,4-difluorophenyl)methyl](methyl)[2-(methylamino)ethyl]amine
• 别名: (3-chloro-2,4-difluorobenzyl)methyl[2-(methylamino)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.83817977
• LogD (pH = 7.4): -0.019730303
• Log P: 2.4396877
• 摩尔折射率: 62.5627 cm^3
• 极化性: 23.886726 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.16
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5