(1-amino-2-chloroethylidene)amino 4-(trifluoromethyl)benzoate

• ChemBase编号: 96472
• 分子式: C10H8ClF3N2O2
• 平均质量: 280.6309296
• 单一同位素质量: 280.02263985
• SMILES: N(=C(\N)/CCl)\OC(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: ClC/C(=N/OC(=O)c1ccc(cc1)C(F)(F)F)/N
• InChI: InChI=1S/C10H8ClF3N2O2/c11-5-8(15)16-18-9(17)6-1-3-7(4-2-6)10(12,13)14/h1-4H,5H2,(H2,15,16)
• InChIKey: YDYUMNDJSVVPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-amino-2-chloroethylidene)amino 4-(trifluoromethyl)benzoate
• IUPAC传统名: (1-amino-2-chloroethylidene)amino 4-(trifluoromethyl)benzoate
• 别名: O1-[4-(trifluoromethyl)benzoyl]-2-chloroethanehydroximamide

登记号

• MDL号: MFCD00114808
• PubChem SID: 162083121
• PubChem CID: 5903249

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6484444
• LogD (pH = 7.4): 2.6486156
• Log P: 2.6486177
• 摩尔折射率: 58.9586 cm^3
• 极化性: 21.718887 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true