2,2,3,3,4,4,5,5-octafluoropentyl pyridine-3-carboxylate

• ChemBase编号: 96246
• 分子式: C11H7F8NO2
• 平均质量: 337.1660056
• 单一同位素质量: 337.03490423
• SMILES: O(C(=O)c1cccnc1)CC(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(COC(=O)c1cccnc1)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11H7F8NO2/c12-8(13)10(16,17)11(18,19)9(14,15)5-22-7(21)6-2-1-3-20-4-6/h1-4,8H,5H2
• InChIKey: AWSTYYBNEHHQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5-octafluoropentyl pyridine-3-carboxylate
• IUPAC传统名: 2,2,3,3,4,4,5,5-octafluoropentyl pyridine-3-carboxylate
• 别名: 2,2,3,3,4,4,5,5-octafluoropentyl nicotinate

登记号

• MDL号: MFCD00662378
• PubChem SID: 162082895
• PubChem CID: 2781209

理论计算性质

• Acid pKa: 19.789541
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.325178
• LogD (pH = 7.4): 3.3272872
• Log P: 3.3273141
• 摩尔折射率: 54.4908 cm^3
• 极化性: 20.533262 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true