N-(4-bromo-2,6-difluorophenyl)-2,3,3-trichloroprop-2-enamide

• ChemBase ID: 95587
• Molecular Formular: C9H3BrCl3F2NO
• Molecular Mass: 365.3860264
• Monoisotopic Mass: 362.8431652
• SMILES: N(c1c(cc(cc1F)Br)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(C(=C(Cl)Cl)Cl)Nc1c(F)cc(cc1F)Br
• InChI: InChI=1S/C9H3BrCl3F2NO/c10-3-1-4(14)7(5(15)2-3)16-9(17)6(11)8(12)13/h1-2H,(H,16,17)
• InChIKey: JUKJEQIMAWNJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2,6-difluorophenyl)-2,3,3-trichloroprop-2-enamide
• IUPAC Traditional name: N-(4-bromo-2,6-difluorophenyl)-2,3,3-trichloroprop-2-enamide
• Synonyms: N1-(4-bromo-2,6-difluorophenyl)-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00113483
• PubChem SID: 162082236
• PubChem CID: 2780041

CALCULATED PROPERTIES

• Acid pKa: 10.06881
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.164675
• LogD (pH = 7.4): 4.1638026
• Log P: 4.164686
• Molar Refractivity: 78.8152 cm^3
• Polarizability: 25.276962 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true