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

• ChemBase编号: 100358
• 分子式: C16H6F16N2
• 平均质量: 530.2066912
• 单一同位素质量: 530.02754972
• SMILES: n1c(cc(n1c1ccccc1)C(F)(F)F)C(F)(F)C(C(F)(C(F)(F)C(F)(C(F)(F)F)F)F)(F)F
• Canonical SMILES: FC(c1cc(nn1c1ccccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H6F16N2/c17-10(18,12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32)8-6-9(11(19,20)21)34(33-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: WIPIDCGMVBMTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 1-phenyl-3-(tridecafluorohexyl)-5-(trifluoromethyl)pyrazole
• 别名: 3(5)-(Perfluoro-n-hexyl)-5(3)-trifluoromethyl-1-(phenyl)pyrazole

登记号

• MDL号: MFCD01075291
• PubChem SID: 162087438
• PubChem CID: 2776185

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.623826
• LogD (pH = 7.4): 7.6238265
• Log P: 7.6238265
• 摩尔折射率: 79.2126 cm^3
• 极化性: 29.005589 Å^3
• 极化表面积: 17.82 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