[(4-chloro-2-fluorophenyl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 367334
• 分子式: C15H16ClFN2
• 平均质量: 278.7523432
• 单一同位素质量: 278.09860442
• SMILES: c1(c(cc(cc1)Cl)F)CN(Cc1ncccc1C)C
• Canonical SMILES: CN(Cc1ncccc1C)Cc1ccc(cc1F)Cl
• InChI: InChI=1S/C15H16ClFN2/c1-11-4-3-7-18-15(11)10-19(2)9-12-5-6-13(16)8-14(12)17/h3-8H,9-10H2,1-2H3
• InChIKey: SFCGXTMCNJZRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-2-fluorophenyl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(4-chloro-2-fluorophenyl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: (4-chloro-2-fluorobenzyl)methyl[(3-methylpyridin-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.970631
• LogD (pH = 7.4): 3.7353828
• Log P: 3.7630832
• 摩尔折射率: 76.5966 cm^3
• 极化性: 29.352758 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.55
• LOG S: -1.96
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4