2,3,3-trichloro-N-[6-(2-fluorophenoxy)pyridin-3-yl]prop-2-enamide

• ChemBase ID: 95371
• Molecular Formular: C14H8Cl3FN2O2
• Molecular Mass: 361.5829232
• Monoisotopic Mass: 359.96353877
• SMILES: N(c1cnc(cc1)Oc1ccccc1F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Nc1ccc(nc1)Oc1ccccc1F
• InChI: InChI=1S/C14H8Cl3FN2O2/c15-12(13(16)17)14(21)20-8-5-6-11(19-7-8)22-10-4-2-1-3-9(10)18/h1-7H,(H,20,21)
• InChIKey: OQVWUJGKPXKUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-[6-(2-fluorophenoxy)pyridin-3-yl]prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-[6-(2-fluorophenoxy)pyridin-3-yl]prop-2-enamide
• Synonyms: N1-[6-(2-fluorophenoxy)-3-pyridyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00107662
• PubChem SID: 162082020
• PubChem CID: 2779657

CALCULATED PROPERTIES

• Acid pKa: 11.917291
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1302915
• LogD (pH = 7.4): 4.1302915
• Log P: 4.1303043
• Molar Refractivity: 95.3734 cm^3
• Polarizability: 31.663769 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true