[amino(4-chlorophenyl)methylidene]amino 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 95714
• 分子式: C13H7Cl2F3N4O2
• 平均质量: 379.1214896
• 单一同位素质量: 377.9898155
• SMILES: n1c(c(cnc1Cl)C(=O)O/N=C(/c1ccc(cc1)Cl)\N)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)/C(=N/OC(=O)c1cnc(nc1C(F)(F)F)Cl)/N
• InChI: InChI=1S/C13H7Cl2F3N4O2/c14-7-3-1-6(2-4-7)10(19)22-24-11(23)8-5-20-12(15)21-9(8)13(16,17)18/h1-5H,(H2,19,22)
• InChIKey: GAQONHJMOIQCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(4-chlorophenyl)methylidene]amino 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: [amino(4-chlorophenyl)methylidene]amino 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: O1-{[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbonyl}-4-chlorobenzene-1-carbohydroximamide

登记号

• MDL号: MFCD00663490
• PubChem SID: 162082363
• PubChem CID: 9582284

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9329782
• LogD (pH = 7.4): 3.9402895
• Log P: 3.9403834
• 摩尔折射率: 81.4716 cm^3
• 极化性: 29.808107 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true