2,6-dichloro-5-fluoro-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 96744
• 分子式: C13H6Cl2F4N2O
• 平均质量: 353.0991528
• 单一同位素质量: 351.97933106
• SMILES: n1c(c(cc(c1Cl)F)C(=O)Nc1cc(ccc1)C(F)(F)F)Cl
• Canonical SMILES: O=C(c1cc(F)c(nc1Cl)Cl)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H6Cl2F4N2O/c14-10-8(5-9(16)11(15)21-10)12(22)20-7-3-1-2-6(4-7)13(17,18)19/h1-5H,(H,20,22)
• InChIKey: XZBMORMRCSKHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-5-fluoro-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dichloro-5-fluoro-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• 别名: 2,6-dichloro-5-fluoro-N-[3-(trifluoromethyl)phenyl]nicotinamide

登记号

• MDL号: MFCD01765454
• PubChem SID: 162083393
• PubChem CID: 2782023

理论计算性质

• Acid pKa: 10.3088045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.516446
• LogD (pH = 7.4): 4.5159435
• Log P: 4.5164523
• 摩尔折射率: 77.3569 cm^3
• 极化性: 27.150028 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true