[3-methyl-4-(trifluoromethoxy)pyridin-2-yl]methanamine

• ChemBase编号: 807203
• 分子式: C8H9F3N2O
• 平均质量: 206.1650696
• 单一同位素质量: 206.06669758
• SMILES: NCc1nccc(c1C)OC(F)(F)F
• Canonical SMILES: NCc1nccc(c1C)OC(F)(F)F
• InChI: InChI=1S/C8H9F3N2O/c1-5-6(4-12)13-3-2-7(5)14-8(9,10)11/h2-3H,4,12H2,1H3
• InChIKey: FVSHZGVRCDLZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-methyl-4-(trifluoromethoxy)pyridin-2-yl]methanamine
• IUPAC传统名: [3-methyl-4-(trifluoromethoxy)pyridin-2-yl]methanamine
• 别名: C-(3-METHYL-4-TRIFLUOROMETHOXY-PYRIDIN-2-YL)-METHYLAMINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7647201
• LogD (pH = 7.4): 0.8565416
• Log P: 1.9073467
• 摩尔折射率: 39.9638 cm^3
• 极化性: 16.514547 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%