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

• ChemBase编号: 94553
• 分子式: C10H4F12N2O
• 平均质量: 396.1323984
• 单一同位素质量: 396.0132014
• SMILES: n1(C(=O)C)c(cc(n1)C(F)(F)F)C(F)(C(F)(F)C(F)(F)C(F)(F)F)F
• Canonical SMILES: CC(=O)n1nc(cc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4F12N2O/c1-3(25)24-5(2-4(23-24)7(13,14)15)6(11,12)8(16,17)9(18,19)10(20,21)22/h2H,1H3
• InChIKey: FYYPSLRVVSIBQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00153629
• PubChem SID: 162081207
• PubChem CID: 44717314

理论计算性质

• Acid pKa: 18.904922
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7607155
• LogD (pH = 7.4): 3.7607155
• Log P: 3.7607155
• 摩尔折射率: 54.4726 cm^3
• 极化性: 19.815077 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant