1-[3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

• ChemBase编号: 93292
• 分子式: C12H4F16N2O
• 平均质量: 496.1474112
• 单一同位素质量: 496.00681428
• SMILES: n1(C(=O)C)c(cc(n1)C(F)(F)C(F)(F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
• Canonical SMILES: CC(=O)n1nc(cc1C(F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H4F16N2O/c1-3(31)30-5(7(15,16)17)2-4(29-30)6(13,14)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h2H,1H3
• InChIKey: RLVHZEORBJJJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(tridecafluorohexyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone
• 别名: 1-Acetyl-3-(perfluorohexyl)-5-(trifluoromethyl)-1H-pyrazole

登记号

• MDL号: MFCD01075245
• PubChem SID: 162079977
• PubChem CID: 2735863

理论计算性质

• Acid pKa: 18.861683
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.162001
• LogD (pH = 7.4): 5.162001
• Log P: 5.162001
• 摩尔折射率: 63.8086 cm^3
• 极化性: 23.598904 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