2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetonitrile

• ChemBase编号: 309658
• 分子式: C5H2F3N3O
• 平均质量: 177.0840896
• 单一同位素质量: 177.01499636
• SMILES: c1(nc(on1)CC#N)C(F)(F)F
• Canonical SMILES: N#CCc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C5H2F3N3O/c6-5(7,8)4-10-3(1-2-9)12-11-4/h1H2
• InChIKey: ADAQPZDKCORKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetonitrile
• IUPAC传统名: 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetonitrile
• 别名: [3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetonitrile

登记号

• MDL号: MFCD18917038

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3950347
• LogD (pH = 7.4): 1.3931929
• Log P: 1.3950583
• 摩尔折射率: 32.0728 cm^3
• 极化性: 10.8044195 Å^3
• 极化表面积: 62.71 Å^2