2,3,3-trichloro-N-[6-(2,4-difluorophenoxy)pyridin-3-yl]prop-2-enamide

• ChemBase ID: 95370
• Molecular Formular: C14H7Cl3F2N2O2
• Molecular Mass: 379.5733864
• Monoisotopic Mass: 377.95411695
• SMILES: N(c1cnc(cc1)Oc1ccc(cc1F)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ccc(cn1)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H7Cl3F2N2O2/c15-12(13(16)17)14(22)21-8-2-4-11(20-6-8)23-10-3-1-7(18)5-9(10)19/h1-6H,(H,21,22)
• InChIKey: JFQBAJISQZXWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-[6-(2,4-difluorophenoxy)pyridin-3-yl]prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-[6-(2,4-difluorophenoxy)pyridin-3-yl]prop-2-enamide
• Synonyms: N1-[6-(2,4-difluorophenoxy)-3-pyridyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00107661
• PubChem SID: 162082019
• PubChem CID: 2779655

CALCULATED PROPERTIES

• Acid pKa: 11.917404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2729936
• LogD (pH = 7.4): 4.2729936
• Log P: 4.273006
• Molar Refractivity: 95.5898 cm^3
• Polarizability: 31.485638 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true