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

• ChemBase编号: 803297
• 分子式: C10H5F3N2O3
• 平均质量: 258.1535096
• 单一同位素质量: 258.02522669
• SMILES: o1c(nnc1c1cc(ccc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nnc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O3/c11-10(12,13)6-3-1-2-5(4-6)7-14-15-8(18-7)9(16)17/h1-4H,(H,16,17)
• InChIKey: STDNQDCNXHXDCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 2.5900595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9245791
• LogD (pH = 7.4): -1.6148522
• Log P: 1.8924321
• 摩尔折射率: 64.7923 cm^3
• 极化性: 19.525412 Å^3
• 极化表面积: 76.22 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%