[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]methanamine

• ChemBase编号: 803044
• 分子式: C8H9F3N2O
• 平均质量: 206.1650696
• 单一同位素质量: 206.06669758
• SMILES: NCc1c(ncc(c1)C(F)(F)F)OC
• Canonical SMILES: NCc1cc(cnc1OC)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2O/c1-14-7-5(3-12)2-6(4-13-7)8(9,10)11/h2,4H,3,12H2,1H3
• InChIKey: MOTMPNHSNKXGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-5-(trifluoromethyl)pyridin-3-yl]methanamine
• IUPAC传统名: [2-methoxy-5-(trifluoromethyl)pyridin-3-yl]methanamine
• 别名: C-(2-METHOXY-5-TRIFLUOROMETHYL-PYRIDIN-3-YL)-METHYLAMINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5292898
• LogD (pH = 7.4): 0.05063119
• Log P: 1.1959766
• 摩尔折射率: 45.1249 cm^3
• 极化性: 16.567938 Å^3
• 极化表面积: 48.14 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%