[2-methoxy-6-(trifluoromethyl)pyridin-3-yl]methanamine

• ChemBase编号: 803019
• 分子式: C8H9F3N2O
• 平均质量: 206.1650696
• 单一同位素质量: 206.06669758
• SMILES: NCc1c(nc(cc1)C(F)(F)F)OC
• Canonical SMILES: COc1nc(ccc1CN)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2O/c1-14-7-5(4-12)2-3-6(13-7)8(9,10)11/h2-3H,4,12H2,1H3
• InChIKey: PPGYPFSRFLIJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-6-(trifluoromethyl)pyridin-3-yl]methanamine
• IUPAC传统名: [2-methoxy-6-(trifluoromethyl)pyridin-3-yl]methanamine
• 别名: C-(2-METHOXY-6-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): -1.1745194
• LogD (pH = 7.4): 0.37795523
• Log P: 1.5818269
• 摩尔折射率: 44.7529 cm^3
• 极化性: 16.571026 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%