3-{5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-yl}-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase编号: 96522
• 分子式: C21H10Cl2F6O2
• 平均质量: 479.1993192
• 单一同位素质量: 477.99620424
• SMILES: o1c(ccc1/C=C/C(=O)c1ccc(cc1)C(F)(F)F)c1c(cc(cc1Cl)C(F)(F)F)Cl
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)/C=C/c1ccc(o1)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C21H10Cl2F6O2/c22-15-9-13(21(27,28)29)10-16(23)19(15)18-8-6-14(31-18)5-7-17(30)11-1-3-12(4-2-11)20(24,25)26/h1-10H
• InChIKey: MIGYZEARHCIGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-yl}-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC传统名: 3-{5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-yl}-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• 别名: 3-{5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-furyl}-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

登记号

• MDL号: MFCD00278530
• PubChem SID: 162083171
• PubChem CID: 5709502

理论计算性质

• Acid pKa: 14.958861
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.4815845
• LogD (pH = 7.4): 7.4815845
• Log P: 7.4815845
• 摩尔折射率: 105.8386 cm^3
• 极化性: 39.273975 Å^3
• 极化表面积: 30.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false