{[3,5-bis(trifluoromethyl)phenyl]methylidene}amino 2-chloropyridine-3-carboxylate

• ChemBase编号: 96363
• 分子式: C15H7ClF6N2O2
• 平均质量: 396.6716992
• 单一同位素质量: 396.01002447
• SMILES: N(=C\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/OC(=O)c1c(nccc1)Cl
• Canonical SMILES: O=C(c1cccnc1Cl)O/N=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H7ClF6N2O2/c16-12-11(2-1-3-23-12)13(25)26-24-7-8-4-9(14(17,18)19)6-10(5-8)15(20,21)22/h1-7H
• InChIKey: RRWBMJNQAVTAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,5-bis(trifluoromethyl)phenyl]methylidene}amino 2-chloropyridine-3-carboxylate
• IUPAC传统名: {[3,5-bis(trifluoromethyl)phenyl]methylidene}amino 2-chloropyridine-3-carboxylate
• 别名: 3-{[({[3,5-bis(trifluoromethyl)phenyl]methylene}amino)oxy]carbonyl}-2-chloropyridine

登记号

• MDL号: MFCD01934410
• PubChem SID: 162083012
• PubChem CID: 9582318

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2545404
• LogD (pH = 7.4): 5.254542
• Log P: 5.254542
• 摩尔折射率: 81.9423 cm^3
• 极化性: 28.909332 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false