ethyl 4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxylate

• ChemBase编号: 807389
• 分子式: C13H10F3NO2S
• 平均质量: 301.2842096
• 单一同位素质量: 301.03843423
• SMILES: s1c(nc(c1)c1ccc(cc1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2S/c1-2-19-12(18)11-17-10(7-20-11)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3
• InChIKey: XNKCBYPFAKQKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxylate
• IUPAC传统名: ethyl 4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxylate
• 别名: 4-(4-TRIFLUOROMETHYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0807924
• LogD (pH = 7.4): 4.0807924
• Log P: 4.0807924
• 摩尔折射率: 68.2554 cm^3
• 极化性: 26.466846 Å^3
• 极化表面积: 39.19 Å^2

分子性质

产品相关信息

• 纯度: 98%