N-tert-butyl-2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanamide

• ChemBase编号: 95850
• 分子式: C10H10F11NO2
• 平均质量: 385.1743352
• 单一同位素质量: 385.05358899
• SMILES: O(C(C(C(F)(F)F)(F)F)(F)F)C(C(=O)NC(C)(C)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)NC(C)(C)C
• InChI: InChI=1S/C10H10F11NO2/c1-5(2,3)22-4(23)6(11,8(14,15)16)24-10(20,21)7(12,13)9(17,18)19/h1-3H3,(H,22,23)
• InChIKey: XGVHKZFCNJODGD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00387772
• PubChem SID: 162082499
• PubChem CID: 2780515

理论计算性质

• Acid pKa: 3.1743412
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5396295
• LogD (pH = 7.4): 3.5242481
• Log P: 4.466992
• 摩尔折射率: 55.6617 cm^3
• 极化性: 20.663567 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: true