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

• ChemBase编号: 49920
• 分子式: C12H9ClF3N3
• 平均质量: 287.6681696
• 单一同位素质量: 287.04370964
• SMILES: C(c1cc(c(nc1)NCc1cnccc1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NCc1cccnc1)C(F)(F)F
• InChI: InChI=1S/C12H9ClF3N3/c13-10-4-9(12(14,15)16)7-19-11(10)18-6-8-2-1-3-17-5-8/h1-5,7H,6H2,(H,18,19)
• InChIKey: ZJXJDYDWABUYBA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00113680
• PubChem SID: 162054683
• PubChem CID: 2800646

理论计算性质

• Acid pKa: 17.435133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7325385
• LogD (pH = 7.4): 2.8104074
• Log P: 2.811503
• 摩尔折射率: 67.6426 cm^3
• 极化性: 24.199184 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4
• 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