3,5-diethyl 2-methyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

• ChemBase编号: 95810
• 分子式: C13H14F3NO4
• 平均质量: 305.2497696
• 单一同位素质量: 305.08749259
• SMILES: n1c(c(cc(c1C(F)(F)F)C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(C(=O)OCC)c(nc1C)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO4/c1-4-20-11(18)8-6-9(12(19)21-5-2)10(13(14,15)16)17-7(8)3/h6H,4-5H2,1-3H3
• InChIKey: MDLBOTPMVPJSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-diethyl 2-methyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
• IUPAC传统名: 3,5-diethyl 2-methyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
• 别名: diethyl 2-methyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

登记号

• MDL号: MFCD01763792
• PubChem SID: 162082459
• PubChem CID: 2780441

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.871212
• LogD (pH = 7.4): 2.8712122
• Log P: 2.8712122
• 摩尔折射率: 67.6421 cm^3
• 极化性: 25.103186 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true