2,2,3,3,4,4,5,5,6,6-decafluoro-6-[(heptafluoropropan-2-yl)oxy]hexanamide

• ChemBase编号: 99225
• 分子式: C9H2F17NO2
• 平均质量: 479.0905344
• 单一同位素质量: 478.98140805
• SMILES: O(C(C(C(C(C(C(=O)N)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: NC(=O)C(C(C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H2F17NO2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)9(25,26)29-6(18,7(19,20)21)8(22,23)24/h(H2,27,28)
• InChIKey: QVENIMCKJBZDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6-decafluoro-6-[(heptafluoropropan-2-yl)oxy]hexanamide
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6-decafluoro-6-[(heptafluoropropan-2-yl)oxy]hexanamide
• 别名: Perfluoro-8-methyl-7-oxanonanamide; 6-(Heptafluoroisopropoxy)decafluorohexanamide; Perfluoro-6-isopropoxyhexanamide

登记号

• CAS号: 29952-92-9
• PubChem SID: 162085512
• PubChem CID: 45075724

理论计算性质

• Acid pKa: 2.2225947
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.568232
• LogD (pH = 7.4): 5.568339
• Log P: 5.2912846
• 摩尔折射率: 50.9634 cm^3
• 极化性: 19.911356 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: >110°C

安全信息

• 保存注意事项: Irritant