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

• ChemBase编号: 95390
• 分子式: C13H11ClF3N3
• 平均质量: 301.6947496
• 单一同位素质量: 301.05935971
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)N(Cc1cnccc1)C
• Canonical SMILES: CN(c1ncc(cc1Cl)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C13H11ClF3N3/c1-20(8-9-3-2-4-18-6-9)12-11(14)5-10(7-19-12)13(15,16)17/h2-7H,8H2,1H3
• InChIKey: DUWTVBFFMWKSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-methyl-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: 3-chloro-N-methyl-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• 别名: N2-methyl-N2-(3-pyridylmethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine

登记号

• MDL号: MFCD00816883
• PubChem SID: 162082039
• PubChem CID: 2779691

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3699486
• LogD (pH = 7.4): 3.4457014
• Log P: 3.4467685
• 摩尔折射率: 71.8774 cm^3
• 极化性: 26.00534 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true