{amino[3-(trifluoromethyl)phenyl]methylidene}amino 2-chloropyridine-4-carboxylate

• ChemBase编号: 96703
• 分子式: C14H9ClF3N3O2
• 平均质量: 343.6883696
• 单一同位素质量: 343.03353888
• SMILES: N(=C(\c1cc(ccc1)C(F)(F)F)/N)/OC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)O/N=C(/c1cccc(c1)C(F)(F)F)\N
• InChI: InChI=1S/C14H9ClF3N3O2/c15-11-7-9(4-5-20-11)13(22)23-21-12(19)8-2-1-3-10(6-8)14(16,17)18/h1-7H,(H2,19,21)
• InChIKey: TXBMYCYNVQWTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {amino[3-(trifluoromethyl)phenyl]methylidene}amino 2-chloropyridine-4-carboxylate
• IUPAC传统名: {amino[3-(trifluoromethyl)phenyl]methylidene}amino 2-chloropyridine-4-carboxylate
• 别名: O1-[(2-chloro-4-pyridyl)carbonyl]-3-(trifluoromethyl)benzene-1-carbohydroximamide

登记号

• MDL号: MFCD00833040
• PubChem SID: 162083352
• PubChem CID: 9582361

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5674844
• LogD (pH = 7.4): 3.5719407
• Log P: 3.571998
• 摩尔折射率: 78.5851 cm^3
• 极化性: 28.531652 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true