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

• ChemBase编号: 72128
• 分子式: C11H6F3N3O
• 平均质量: 253.1800496
• 单一同位素质量: 253.04629649
• SMILES: n1c(noc1CC#N)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: N#CCc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3N3O/c12-11(13,14)8-3-1-7(2-4-8)10-16-9(5-6-15)18-17-10/h1-4H,5H2
• InChIKey: QWOBCHNCMFOFHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162104151
• PubChem CID: 71299992

理论计算性质

• Acid pKa: 9.911058
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0519958
• LogD (pH = 7.4): 3.0506783
• Log P: 3.0520124
• 摩尔折射率: 67.823 cm^3
• 极化性: 20.496447 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT