2,2,3,3,4,4,5,5,5-nonafluoro-1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pentan-1-one

• ChemBase编号: 96995
• 分子式: C10H4F12N2O
• 平均质量: 396.1323984
• 单一同位素质量: 396.0132014
• SMILES: n1c(C(F)(F)F)cc(n1C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C
• Canonical SMILES: Cc1cc(nn1C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4F12N2O/c1-3-2-4(7(13,14)15)23-24(3)5(25)6(11,12)8(16,17)9(18,19)10(20,21)22/h2H,1H3
• InChIKey: KVCHGABVZFIAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,5-nonafluoro-1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pentan-1-one
• IUPAC传统名: 2,2,3,3,4,4,5,5,5-nonafluoro-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one
• 别名: 5(3)-Methyl-1-nonafluoropentanoyl-3(5)-(trifluoromethyl)pyrazole 97%

登记号

• MDL号: MFCD00156062
• PubChem SID: 162083625
• PubChem CID: 2777559

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.294756
• LogD (pH = 7.4): 4.294756
• Log P: 4.294756
• 摩尔折射率: 54.7813 cm^3
• 极化性: 19.767775 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