2,2,2-trifluoro-1-[3-(nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

• ChemBase编号: 93549
• 分子式: C10HF15N2O
• 平均质量: 450.103788
• 单一同位素质量: 449.98493596
• SMILES: n1(C(=O)C(F)(F)F)nc(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)cc1C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)n1nc(cc1C(F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10HF15N2O/c11-5(12,8(19,20)9(21,22)10(23,24)25)2-1-3(6(13,14)15)27(26-2)4(28)7(16,17)18/h1H
• InChIKey: OMDCXIHSQZTOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-[3-(nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-[3-(nonafluorobutyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone
• 别名: 3-Perfluorobutyl-1-(trifluoroacetyl)-5-(trifluoromethyl)-1H-pyrazole

登记号

• MDL号: MFCD00156031
• PubChem SID: 162080234
• PubChem CID: 2782561

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.893044
• LogD (pH = 7.4): 4.893044
• Log P: 4.893044
• 摩尔折射率: 55.4828 cm^3
• 极化性: 20.237587 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant