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

• ChemBase编号: 803272
• 分子式: C10H5F3N2O2
• 平均质量: 242.1541096
• 单一同位素质量: 242.03031207
• SMILES: o1c(nnc1c1ccc(cc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1nnc(o1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O2/c11-10(12,13)7-3-1-6(2-4-7)9-15-14-8(5-16)17-9/h1-5H
• InChIKey: VRVDLTVJOGHSNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbaldehyde
• IUPAC传统名: 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbaldehyde
• 别名: 5-[4-(TRIFLUOROMETHYL)PHENYL]-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): 2.2360442
• LogD (pH = 7.4): 2.2360442
• Log P: 2.2360442
• 摩尔折射率: 64.1069 cm^3
• 极化性: 18.950886 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%