1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl propanoate

• ChemBase编号: 95098
• 分子式: C7H5F9O2
• 平均质量: 292.0990288
• 单一同位素质量: 292.01458338
• SMILES: O(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)CC
• Canonical SMILES: CCC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H5F9O2/c1-2-3(17)18-4(5(8,9)10,6(11,12)13)7(14,15)16/h2H2,1H3
• InChIKey: QMZWPYNRTTVYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl propanoate
• IUPAC传统名: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl propanoate
• 别名: Nonafluoro-tert-butyl propionate

登记号

• MDL号: MFCD08741386
• PubChem SID: 162081748
• PubChem CID: 44717365

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4719086
• LogD (pH = 7.4): 3.4719086
• Log P: 3.4719086
• 摩尔折射率: 37.9498 cm^3
• 极化性: 14.342907 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true