4-(cyanomethyl)phenyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 96152
• 分子式: C15H8ClF3N2O2
• 平均质量: 340.6844296
• 单一同位素质量: 340.02263985
• SMILES: N#CCc1ccc(cc1)OC(=O)c1c(ccnc1Cl)C(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1)OC(=O)c1c(Cl)nccc1C(F)(F)F
• InChI: InChI=1S/C15H8ClF3N2O2/c16-13-12(11(6-8-21-13)15(17,18)19)14(22)23-10-3-1-9(2-4-10)5-7-20/h1-4,6,8H,5H2
• InChIKey: ZZRUWDBGRQFVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyanomethyl)phenyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: 4-(cyanomethyl)phenyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
• 别名: 4-(cyanomethyl)phenyl 2-chloro-4-(trifluoromethyl)nicotinate

登记号

• MDL号: MFCD01566771
• PubChem SID: 162082801
• PubChem CID: 610389

理论计算性质

• Acid pKa: 14.031789
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.814776
• LogD (pH = 7.4): 3.8147762
• Log P: 3.8147762
• 摩尔折射率: 77.8307 cm^3
• 极化性: 28.342161 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true