2,2,3,3,4,4,4-heptafluoro-1-[5-(heptafluoropropyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]butan-1-one

• ChemBase编号: 100032
• 分子式: C11HF17N2O
• 平均质量: 500.1112944
• 单一同位素质量: 499.9817424
• SMILES: n1c(cc(n1C(=O)C(F)(C(F)(F)C(F)(F)F)F)C(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11HF17N2O/c12-5(13,8(19,20)10(23,24)25)3-1-2(7(16,17)18)29-30(3)4(31)6(14,15)9(21,22)11(26,27)28/h1H
• InChIKey: PLAOPRFFRSNPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,4-heptafluoro-1-[5-(heptafluoropropyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]butan-1-one
• IUPAC传统名: 2,2,3,3,4,4,4-heptafluoro-1-[5-(heptafluoropropyl)-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one
• 别名: 1-Heptafluorobutyryl-5(3)-(heptafluoropropyl)-3(5)-(trifluoromethyl)pyrazole

登记号

• MDL号: MFCD00155818
• PubChem SID: 162086563
• PubChem CID: 2774878

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.593687
• LogD (pH = 7.4): 5.593687
• Log P: 5.593687
• 摩尔折射率: 60.1508 cm^3
• 极化性: 22.146019 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant