2,3,3-trichloro-N-[2-(4-fluorophenoxy)pyridin-3-yl]prop-2-enamide

• ChemBase编号: 95372
• 分子式: C14H8Cl3FN2O2
• 平均质量: 361.5829232
• 单一同位素质量: 359.96353877
• SMILES: N(c1c(nccc1)Oc1ccc(cc1)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Fc1ccc(cc1)Oc1ncccc1NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H8Cl3FN2O2/c15-11(12(16)17)13(21)20-10-2-1-7-19-14(10)22-9-5-3-8(18)4-6-9/h1-7H,(H,20,21)
• InChIKey: WOUDAEMCYBFHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N-[2-(4-fluorophenoxy)pyridin-3-yl]prop-2-enamide
• IUPAC传统名: 2,3,3-trichloro-N-[2-(4-fluorophenoxy)pyridin-3-yl]prop-2-enamide
• 别名: N1-[2-(4-fluorophenoxy)-3-pyridyl]-2,3,3-trichloroacrylamide

登记号

• MDL号: MFCD00107663
• PubChem SID: 162082021
• PubChem CID: 2779659

理论计算性质

• Acid pKa: 10.711578
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1302714
• LogD (pH = 7.4): 4.1301026
• Log P: 4.1303043
• 摩尔折射率: 95.3734 cm^3
• 极化性: 31.664942 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true