3-chloro-N-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 49817
• 分子式: C13H10ClF3N2
• 平均质量: 286.6801096
• 单一同位素质量: 286.04846067
• SMILES: C(c1cc(c(nc1)Nc1c(C)cccc1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1Nc1ccccc1C)C(F)(F)F
• InChI: InChI=1S/C13H10ClF3N2/c1-8-4-2-3-5-11(8)19-12-10(14)6-9(7-18-12)13(15,16)17/h2-7H,1H3,(H,18,19)
• InChIKey: VHYKZSDJDSFLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: 3-chloro-N-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-amine
• 别名: 3-Chloro-N-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinamine

登记号

• MDL号: MFCD13562703
• PubChem SID: 162054580
• PubChem CID: 53409738

理论计算性质

• Acid pKa: 15.635698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.784832
• LogD (pH = 7.4): 4.785266
• Log P: 4.785271
• 摩尔折射率: 68.5205 cm^3
• 极化性: 24.942684 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false