3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

• ChemBase编号: 244977
• 分子式: C4H2ClF3N2O
• 平均质量: 186.5196896
• 单一同位素质量: 185.98077503
• SMILES: c1(nc(no1)CCl)C(F)(F)F
• Canonical SMILES: ClCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C4H2ClF3N2O/c5-1-2-9-3(11-10-2)4(6,7)8/h1H2
• InChIKey: UANFFSNPYKTHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
• 别名: 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD01809084
• PubChem SID: 164300887
• PubChem CID: 16762492

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1555293
• LogD (pH = 7.4): 2.1555293
• Log P: 2.1555293
• 摩尔折射率: 31.5026 cm^3
• 极化性: 11.054606 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.974

产品相关信息

• 纯度: 95%