3-{5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl}-1-phenylprop-2-en-1-one

• ChemBase编号: 95545
• 分子式: C21H12F6O2
• 平均质量: 410.3091992
• 单一同位素质量: 410.07414894
• SMILES: o1c(ccc1/C=C/C(=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccc(o1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H12F6O2/c22-20(23,24)15-10-14(11-16(12-15)21(25,26)27)19-9-7-17(29-19)6-8-18(28)13-4-2-1-3-5-13/h1-12H
• InChIKey: QDHNXKSJAWPCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl}-1-phenylprop-2-en-1-one
• IUPAC传统名: 3-{5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl}-1-phenylprop-2-en-1-one
• 别名: 3-{5-[3,5-di(trifluoromethyl)phenyl]-2-furyl}-1-phenylprop-2-en-1-one

登记号

• MDL号: MFCD00119452
• PubChem SID: 162082194
• PubChem CID: 5709133

理论计算性质

• Acid pKa: 15.094891
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.273495
• LogD (pH = 7.4): 6.273495
• Log P: 6.273495
• 摩尔折射率: 96.229 cm^3
• 极化性: 35.289516 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