2-fluoro-4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride

• ChemBase编号: 812909
• 分子式: C8H7ClF4N2
• 平均质量: 242.6011928
• 单一同位素质量: 242.02338879
• SMILES: Cl.c1(c(cc(cc1)C(F)(F)F)F)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(cc1F)C(F)(F)F.Cl
• InChI: InChI=1S/C8H6F4N2.ClH/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14;/h1-3H,(H3,13,14);1H
• InChIKey: GTQFNAMBSVXUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride
• IUPAC传统名: 2-fluoro-4-(trifluoromethyl)benzenecarboximidamide hydrochloride
• 别名: 2-FLUORO-4-TRIFLUOROMETHYL-BENZAMIDINE HYDROCHLORIDE

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.48602182
• LogD (pH = 7.4): 0.07790541
• Log P: 1.9142647
• 摩尔折射率: 53.9206 cm^3
• 极化性: 15.110691 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%