1-[2-(benzyloxy)-5-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase编号: 96175
• 分子式: C23H16F4O2
• 平均质量: 400.3655528
• 单一同位素质量: 400.10864263
• SMILES: O(c1ccc(cc1C(=O)/C=C/c1ccc(cc1)C(F)(F)F)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)/C=C/c1ccc(cc1)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C23H16F4O2/c24-19-11-13-22(29-15-17-4-2-1-3-5-17)20(14-19)21(28)12-8-16-6-9-18(10-7-16)23(25,26)27/h1-14H,15H2
• InChIKey: BEFDTACMNUYZGV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00205486
• PubChem SID: 162082824
• PubChem CID: 5709369

理论计算性质

• Acid pKa: 16.122663
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.4776773
• LogD (pH = 7.4): 6.4776773
• Log P: 6.4776773
• 摩尔折射率: 104.1429 cm^3
• 极化性: 38.09304 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false