1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one

• ChemBase编号: 100296
• 分子式: C9HF13N2O
• 平均质量: 400.0962816
• 单一同位素质量: 399.98812952
• SMILES: n1c(C(F)(F)F)cc(n1C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)n1nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9HF13N2O/c10-5(11,8(18,19)9(20,21)22)4(25)24-3(7(15,16)17)1-2(23-24)6(12,13)14/h1H
• InChIKey: WRCJIQRRIPCXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
• IUPAC传统名: 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
• 别名: 3,5-Bis(trifluoromethyl)-1-(heptafluorobutyryl)pyrazole

登记号

• MDL号: MFCD00155812
• PubChem SID: 162086370
• PubChem CID: 2774872

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1924014
• LogD (pH = 7.4): 4.1924014
• Log P: 4.1924014
• 摩尔折射率: 50.8148 cm^3
• 极化性: 18.330427 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