ethyl 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 807154
• 分子式: C11H12F3NO2
• 平均质量: 247.2136896
• 单一同位素质量: 247.08201329
• SMILES: O(C(=O)c1c(cc(nc1C)C)C(F)(F)F)CC
• Canonical SMILES: CCOC(=O)c1c(C)nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C11H12F3NO2/c1-4-17-10(16)9-7(3)15-6(2)5-8(9)11(12,13)14/h5H,4H2,1-3H3
• InChIKey: AJPYFRHPHKBEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylate
• 别名: 2,6-DIMETHYL-4-TRIFLUOROMETHYL-NICOTINIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1840866
• LogD (pH = 7.4): 2.2554548
• Log P: 2.256447
• 摩尔折射率: 55.8317 cm^3
• 极化性: 20.48522 Å^3
• 极化表面积: 39.19 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%