1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine

• ChemBase编号: 803051
• 分子式: C9H11F3N2O
• 平均质量: 220.1916496
• 单一同位素质量: 220.08234764
• SMILES: NC(C)c1c(ncc(c1)C(F)(F)F)OC
• Canonical SMILES: COc1ncc(cc1C(N)C)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O/c1-5(13)7-3-6(9(10,11)12)4-14-8(7)15-2/h3-5H,13H2,1-2H3
• InChIKey: FXESPSURMBYAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine
• IUPAC传统名: 1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethanamine
• 别名: 1-(2-METHOXY-5-TRIFLUOROMETHYL-PYRIDIN-3-YL)-ETHYLAMINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.21625
• LogD (pH = 7.4): 0.24893193
• Log P: 1.6125516
• 摩尔折射率: 49.5437 cm^3
• 极化性: 18.360697 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%