ethyl 5-cyano-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 95228
• 分子式: C11H9F3N2O2
• 平均质量: 258.1965696
• 单一同位素质量: 258.0616122
• SMILES: n1c(c(cc(c1C)C#N)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)C
• InChI: InChI=1S/C11H9F3N2O2/c1-3-18-10(17)8-4-7(5-15)6(2)16-9(8)11(12,13)14/h4H,3H2,1-2H3
• InChIKey: CEHOHKHJMDKBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-cyano-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-cyano-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
• 别名: ethyl 5-cyano-6-methyl-2-(trifluoromethyl)nicotinate

登记号

• MDL号: MFCD01312037
• PubChem SID: 162081878
• PubChem CID: 2779431

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3670235
• LogD (pH = 7.4): 2.3670235
• Log P: 2.3670235
• 摩尔折射率: 56.5898 cm^3
• 极化性: 20.638887 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true