[2,6-dimethyl-4-(trifluoromethyl)pyridin-3-yl]methanamine

• ChemBase编号: 807156
• 分子式: C9H11F3N2
• 平均质量: 204.1922496
• 单一同位素质量: 204.08743302
• SMILES: NCc1c(nc(cc1C(F)(F)F)C)C
• Canonical SMILES: NCc1c(C)nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C9H11F3N2/c1-5-3-8(9(10,11)12)7(4-13)6(2)14-5/h3H,4,13H2,1-2H3
• InChIKey: DGXKTCFSAIHPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,6-dimethyl-4-(trifluoromethyl)pyridin-3-yl]methanamine
• IUPAC传统名: [2,6-dimethyl-4-(trifluoromethyl)pyridin-3-yl]methanamine
• 别名: C-(2,6-DIMETHYL-4-TRIFLUOROMETHYL-PYRIDIN-3-YL)-METHYLAMINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9132686
• LogD (pH = 7.4): -0.55273676
• Log P: 1.0219307
• 摩尔折射率: 47.5312 cm^3
• 极化性: 17.455631 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%