1-benzoyl-3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 93264
• 分子式: C17H6F16N2O
• 平均质量: 558.2167912
• 单一同位素质量: 558.02246434
• SMILES: O=C(c1ccccc1)n1c(cc(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(n1nc(cc1C(F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H6F16N2O/c18-11(19,13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)33)8-6-9(12(20,21)22)35(34-8)10(36)7-4-2-1-3-5-7/h1-6H
• InChIKey: MTOQTIXWJHGJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 1-benzoyl-3-(tridecafluorohexyl)-5-(trifluoromethyl)pyrazole
• 别名: 1-Benzoyl-5(3)-(perfluorohexyl)-3(5)-(trifluoromethyl)pyrazole

登记号

• MDL号: MFCD01075249
• PubChem SID: 162079949
• PubChem CID: 2735984

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.0161753
• LogD (pH = 7.4): 7.0161753
• Log P: 7.0161753
• 摩尔折射率: 84.4791 cm^3
• 极化性: 30.450153 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant