1,3-diethyl 2-[5-(trifluoromethyl)pyridin-2-yl]propanedioate

• ChemBase编号: 95804
• 分子式: C13H14F3NO4
• 平均质量: 305.2497696
• 单一同位素质量: 305.08749259
• SMILES: n1c(ccc(c1)C(F)(F)F)C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cn1)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C13H14F3NO4/c1-3-20-11(18)10(12(19)21-4-2)9-6-5-8(7-17-9)13(14,15)16/h5-7,10H,3-4H2,1-2H3
• InChIKey: LKTLPLGHHHQXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-[5-(trifluoromethyl)pyridin-2-yl]propanedioate
• IUPAC传统名: 1,3-diethyl 2-[5-(trifluoromethyl)pyridin-2-yl]propanedioate
• 别名: diethyl 2-[5-(trifluoromethyl)pyridin-2-yl]malonate

登记号

• MDL号: MFCD01763791
• PubChem SID: 162082453
• PubChem CID: 2780421

理论计算性质

• Acid pKa: -1.331402
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2128334
• LogD (pH = 7.4): -0.85950506
• Log P: -1.2129395
• 摩尔折射率: 66.1375 cm^3
• 极化性: 25.207956 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true