5-(trifluoromethyl)thiophene-2-carboximidamide

• ChemBase编号: 801561
• 分子式: C6H5F3N2S
• 平均质量: 194.1775096
• 单一同位素质量: 194.01255383
• SMILES: s1c(ccc1C(F)(F)F)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(s1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2S/c7-6(8,9)4-2-1-3(12-4)5(10)11/h1-2H,(H3,10,11)
• InChIKey: XKVMMOZZCWGHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)thiophene-2-carboximidamide
• IUPAC传统名: 5-(trifluoromethyl)thiophene-2-carboximidamide
• 别名: 5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBOXIMIDAMIDE

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.47959033
• LogD (pH = 7.4): 0.77903086
• Log P: 1.8168836
• 摩尔折射率: 50.3782 cm^3
• 极化性: 14.123829 Å^3
• 极化表面积: 49.87 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%