3-[2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)cyclopentyl]propanoic acid

• ChemBase编号: 99715
• 分子式: C9H5F11O2
• 平均质量: 354.1172352
• 单一同位素质量: 354.01138982
• SMILES: FC1(C(CCC(=O)O)(C(F)(F)F)C(F)(F)C(C1(F)F)(F)F)F
• Canonical SMILES: OC(=O)CCC1(C(F)(F)F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H5F11O2/c10-5(11)4(9(18,19)20,2-1-3(21)22)6(12,13)8(16,17)7(5,14)15/h1-2H2,(H,21,22)
• InChIKey: YXUKJTXFRUHNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)cyclopentyl]propanoic acid
• IUPAC传统名: 3-[2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)cyclopentyl]propanoic acid
• 别名: 3-Perfluoro(1-methylcyclopent-1-yl)propionic acid; 3-[Octafluoro-1-(trifluoromethyl)cyclopentyl]propionic acid

登记号

• MDL号: MFCD00155905
• PubChem SID: 162085972
• PubChem CID: 2775895

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2661529
• LogD (pH = 7.4): 0.23842598
• Log P: 3.7675283
• 摩尔折射率: 44.0966 cm^3
• 极化性: 17.08295 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 0.79559076

分子性质

安全信息

• 保存注意事项: Corrosive