2-chloro-6-[(3-nitrophenyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase编号: 96166
• 分子式: C13H6ClF3N4O2
• 平均质量: 342.6605496
• 单一同位素质量: 342.01313779
• SMILES: [N+](=O)(c1cc(ccc1)Nc1cc(c(c(n1)Cl)C#N)C(F)(F)F)[O-]
• Canonical SMILES: N#Cc1c(Cl)nc(cc1C(F)(F)F)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H6ClF3N4O2/c14-12-9(6-18)10(13(15,16)17)5-11(20-12)19-7-2-1-3-8(4-7)21(22)23/h1-5H,(H,19,20)
• InChIKey: LKMALRPALWFGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-[(3-nitrophenyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-chloro-6-[(3-nitrophenyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)nicotinonitrile

登记号

• MDL号: MFCD00831635
• PubChem SID: 162082815
• PubChem CID: 2781062

理论计算性质

• Acid pKa: 14.81229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2881074
• LogD (pH = 7.4): 4.2881074
• Log P: 4.2881074
• 摩尔折射率: 77.5869 cm^3
• 极化性: 27.231459 Å^3
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true