[3-(trifluoromethyl)pyridin-4-yl]methanamine

• ChemBase编号: 802809
• 分子式: C7H7F3N2
• 平均质量: 176.1390896
• 单一同位素质量: 176.05613289
• SMILES: NCc1c(cncc1)C(F)(F)F
• Canonical SMILES: NCc1ccncc1C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-4-12-2-1-5(6)3-11/h1-2,4H,3,11H2
• InChIKey: SHQZCVNMYKUWJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.148023
• LogD (pH = 7.4): -0.84068596
• Log P: 0.7591903
• 摩尔折射率: 38.3482 cm^3
• 极化性: 13.9994 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%