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

• ChemBase编号: 803264
• 分子式: C4HF3N2O2
• 平均质量: 166.0581496
• 单一同位素质量: 165.99901194
• SMILES: o1c(nnc1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1nnc(o1)C(F)(F)F
• InChI: InChI=1S/C4HF3N2O2/c5-4(6,7)3-9-8-2(1-10)11-3/h1H
• InChIKey: MOXNJYNUHNGYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carbaldehyde
• IUPAC传统名: 5-(trifluoromethyl)-1,3,4-oxadiazole-2-carbaldehyde
• 别名: 5-(TRIFLUOROMETHYL)-1,3,4-OXADIAZOLE-2-CARBALDEHYDE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5888189
• LogD (pH = 7.4): 0.5888189
• Log P: 0.5888189
• 摩尔折射率: 28.4825 cm^3
• 极化性: 9.35237 Å^3
• 极化表面积: 55.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%