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

• ChemBase编号: 807208
• 分子式: C9H11F3N2O
• 平均质量: 220.1916496
• 单一同位素质量: 220.08234764
• SMILES: NCc1nccc(c1C)OCC(F)(F)F
• Canonical SMILES: NCc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C9H11F3N2O/c1-6-7(4-13)14-3-2-8(6)15-5-9(10,11)12/h2-3H,4-5,13H2,1H3
• InChIKey: SAXOVUZQQCWTQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 19.85847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4230654
• LogD (pH = 7.4): 0.19883464
• Log P: 1.2736601
• 摩尔折射率: 48.8068 cm^3
• 极化性: 18.303694 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%