3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanenitrile

• ChemBase编号: 100508
• 分子式: C11H5F6NO
• 平均质量: 281.1539192
• 单一同位素质量: 281.02753311
• SMILES: N#CCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6NO/c12-10(13,14)7-3-6(9(19)1-2-18)4-8(5-7)11(15,16)17/h3-5H,1H2
• InChIKey: GFZFAQOKWZGMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanenitrile
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanenitrile
• 别名: 3,5-Bis(trifluoromethyl)benzoylacetonitrile

登记号

• MDL号: MFCD02260797
• PubChem SID: 162087444
• PubChem CID: 24726815

理论计算性质

• Acid pKa: 12.481773
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2367675
• LogD (pH = 7.4): 3.236764
• Log P: 3.2367675
• 摩尔折射率: 53.7316 cm^3
• 极化性: 18.634716 Å^3
• 极化表面积: 40.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true