1-{1-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1$l^{5},2-diazen-2-yl}-3,5-bis(trifluoromethyl)benzene

• ChemBase编号: 95533
• 分子式: C16H6F12N2O
• 平均质量: 470.2124784
• 单一同位素质量: 470.02885146
• SMILES: [N+](=N\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\[O-]
• Canonical SMILES: [O-]/[N+](=N\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H6F12N2O/c17-13(18,19)7-1-8(14(20,21)22)4-11(3-7)29-30(31)12-5-9(15(23,24)25)2-10(6-12)16(26,27)28/h1-6H
• InChIKey: NLLGREOVFJGJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1$l^{5},2-diazen-2-yl}-3,5-bis(trifluoromethyl)benzene
• IUPAC传统名: 1-{1-[3,5-bis(trifluoromethyl)phenyl]-1-oxo-1$l^{5},2-diazen-2-yl}-3,5-bis(trifluoromethyl)benzene
• 别名: 1,2-di[3,5-di(trifluoromethyl)phenyl]diaz-1-en-1-ium-1-olate

登记号

• MDL号: MFCD00018049
• PubChem SID: 162082182
• PubChem CID: 2779929

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.4215364
• LogD (pH = 7.4): 6.4215364
• Log P: 6.4215364
• 摩尔折射率: 85.0189 cm^3
• 极化性: 28.171818 Å^3
• 极化表面积: 41.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false