1-[2-(benzyloxy)-5-fluorophenyl]-2-bromo-3-[4-(trifluoromethyl)phenyl]propan-1-one

• ChemBase编号: 96177
• 分子式: C23H17BrF4O2
• 平均质量: 481.2774928
• 单一同位素质量: 480.03480466
• SMILES: O=C(c1cc(ccc1OCc1ccccc1)F)C(Cc1ccc(cc1)C(F)(F)F)Br
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C(Cc1ccc(cc1)C(F)(F)F)Br)OCc1ccccc1
• InChI: InChI=1S/C23H17BrF4O2/c24-20(12-15-6-8-17(9-7-15)23(26,27)28)22(29)19-13-18(25)10-11-21(19)30-14-16-4-2-1-3-5-16/h1-11,13,20H,12,14H2
• InChIKey: PKSUPQVRZCWNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)-5-fluorophenyl]-2-bromo-3-[4-(trifluoromethyl)phenyl]propan-1-one
• IUPAC传统名: 1-[2-(benzyloxy)-5-fluorophenyl]-2-bromo-3-[4-(trifluoromethyl)phenyl]propan-1-one
• 别名: 1-[2-(benzyloxy)-5-fluorophenyl]-2-bromo-3-[4-(trifluoromethyl)phenyl]propan-1-one

登记号

• MDL号: MFCD00277923
• PubChem SID: 162082826
• PubChem CID: 2781084

理论计算性质

• Acid pKa: 15.2715025
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.0661755
• LogD (pH = 7.4): 7.0661755
• Log P: 7.0661755
• 摩尔折射率: 110.5763 cm^3
• 极化性: 41.12272 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false