[(2-chloro-4-fluorophenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 681579
• 分子式: C15H16ClFN2
• 平均质量: 278.7523432
• 单一同位素质量: 278.09860442
• SMILES: c1(CN(C(c2ncccc2)C)C)c(cc(cc1)F)Cl
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H16ClFN2/c1-11(15-5-3-4-8-18-15)19(2)10-12-6-7-13(17)9-14(12)16/h3-9,11H,10H2,1-2H3
• InChIKey: QAYQFTXVAHWRKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4-fluorophenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: [(2-chloro-4-fluorophenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: (2-chloro-4-fluorobenzyl)methyl(1-pyridin-2-ylethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.046323
• LogD (pH = 7.4): 3.792277
• Log P: 3.8184261
• 摩尔折射率: 76.0493 cm^3
• 极化性: 29.432686 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: 3.41
• LOG S: -1.84
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4