2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-N-(4-methylphenyl)propanamide

• ChemBase编号: 95851
• 分子式: C13H8F11NO2
• 平均质量: 419.1905552
• 单一同位素质量: 419.03793892
• SMILES: O(C(C(C(F)(F)F)(F)F)(F)F)C(C(=O)Nc1ccc(cc1)C)(C(F)(F)F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)Nc1ccc(cc1)C
• InChI: InChI=1S/C13H8F11NO2/c1-6-2-4-7(5-3-6)25-8(26)9(14,11(17,18)19)27-13(23,24)10(15,16)12(20,21)22/h2-5H,1H3,(H,25,26)
• InChIKey: PWMMWMJMFLILNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-N-(4-methylphenyl)propanamide
• IUPAC传统名: 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-N-(4-methylphenyl)propanamide
• 别名: 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(4-methylphenyl)propanamide

登记号

• MDL号: MFCD00367729
• PubChem SID: 162082500
• PubChem CID: 549845

理论计算性质

• Acid pKa: 11.67218
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.944022
• LogD (pH = 7.4): 5.9440002
• Log P: 5.944022
• 摩尔折射率: 68.4557 cm^3
• 极化性: 24.236948 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false