{[2-chloro-5-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine

• ChemBase编号: 803054
• 分子式: C8H8ClF3N2
• 平均质量: 224.6107296
• 单一同位素质量: 224.03281061
• SMILES: N(C)Cc1c(ncc(c1)C(F)(F)F)Cl
• Canonical SMILES: CNCc1cc(cnc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H8ClF3N2/c1-13-3-5-2-6(8(10,11)12)4-14-7(5)9/h2,4,13H,3H2,1H3
• InChIKey: HCCNNUZSXJUFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-chloro-5-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine
• IUPAC传统名: {[2-chloro-5-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine
• 别名: (2-CHLORO-5-TRIFLUOROMETHYL-PYRIDIN-3-YLMETHYL)-METHYL-AMINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.69850194
• LogD (pH = 7.4): 1.0071698
• Log P: 2.0159926
• 摩尔折射率: 48.9889 cm^3
• 极化性: 17.84351 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

产品相关信息

• 纯度: 98%