1-(trifluoromethoxy)-4-{[4-(trifluoromethoxy)phenyl]methyl}benzene

• ChemBase编号: 96761
• 分子式: C15H10F6O2
• 平均质量: 336.2291192
• 单一同位素质量: 336.05849888
• SMILES: O(c1ccc(cc1)Cc1ccc(cc1)OC(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)Cc1ccc(cc1)OC(F)(F)F)(F)F
• InChI: InChI=1S/C15H10F6O2/c16-14(17,18)22-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)23-15(19,20)21/h1-8H,9H2
• InChIKey: JAVPIXBBOHUETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(trifluoromethoxy)-4-{[4-(trifluoromethoxy)phenyl]methyl}benzene
• IUPAC传统名: 1-(trifluoromethoxy)-4-{[4-(trifluoromethoxy)phenyl]methyl}benzene
• 别名: 1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)benzyl]benzene

登记号

• MDL号: MFCD00177745
• PubChem SID: 162083410
• PubChem CID: 2782051

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.927263
• LogD (pH = 7.4): 6.927263
• Log P: 6.927263
• 摩尔折射率: 61.9358 cm^3
• 极化性: 25.591276 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false