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

• ChemBase编号: 803160
• 分子式: C10H5F3N2O2
• 平均质量: 242.1541096
• 单一同位素质量: 242.03031207
• SMILES: o1nc(nc1C=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O2/c11-10(12,13)7-3-1-6(2-4-7)9-14-8(5-16)17-15-9/h1-5H
• InChIKey: MIYKTMXGVMLOAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5167816
• LogD (pH = 7.4): 3.5167816
• Log P: 3.5167816
• 摩尔折射率: 64.1069 cm^3
• 极化性: 18.949455 Å^3
• 极化表面积: 55.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%