2-amino-5-(trifluoromethyl)thiophene-3-carboxylic acid

• ChemBase编号: 801573
• 分子式: C6H4F3NO2S
• 平均质量: 211.1616696
• 单一同位素质量: 210.99148403
• SMILES: s1c(c(cc1C(F)(F)F)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(sc1N)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO2S/c7-6(8,9)3-1-2(5(11)12)4(10)13-3/h1H,10H2,(H,11,12)
• InChIKey: ACUZEVUVWFRJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-(trifluoromethyl)thiophene-3-carboxylic acid
• IUPAC传统名: 2-amino-5-(trifluoromethyl)thiophene-3-carboxylic acid
• 别名: 2-AMINO-5-(TRIFLUOROMETHYL)THIOPHENE-3-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 4.153399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0457444
• LogD (pH = 7.4): -0.655988
• Log P: 2.4086287
• 摩尔折射率: 40.0381 cm^3
• 极化性: 14.183606 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%