2-amino-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide

• ChemBase编号: 269881
• 分子式: C12H9F3N2OS
• 平均质量: 286.2728696
• 单一同位素质量: 286.03876858
• SMILES: c1(c(csc1N)c1ccc(C(F)(F)F)cc1)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)scc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2OS/c13-12(14,15)7-3-1-6(2-4-7)8-5-19-11(17)9(8)10(16)18/h1-5H,17H2,(H2,16,18)
• InChIKey: YUMBMNKMHSCEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide
• IUPAC传统名: 2-amino-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide
• 别名: 2-amino-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide

登记号

• MDL号: MFCD09940099
• PubChem SID: 164325791
• PubChem CID: 24701050

理论计算性质

• Acid pKa: 15.516039
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.116472
• LogD (pH = 7.4): 3.116472
• Log P: 3.116472
• 摩尔折射率: 67.2124 cm^3
• 极化性: 25.021063 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 158 - 160°C
• 疏水性(logP): 2.528

产品相关信息

• 纯度: 95%