4-[(2,4-difluorophenyl)amino]-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 95213
• Molecular Formular: C10H6F5NO
• Molecular Mass: 251.152756
• Monoisotopic Mass: 251.03695492
• SMILES: O=C(C(F)(F)F)/C=C/Nc1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)N/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C10H6F5NO/c11-6-1-2-8(7(12)5-6)16-4-3-9(17)10(13,14)15/h1-5,16H
• InChIKey: IGTOXEOKGNMXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-difluorophenyl)amino]-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4-[(2,4-difluorophenyl)amino]-1,1,1-trifluorobut-3-en-2-one
• Synonyms: 4-(2,4-difluoroanilino)-1,1,1-trifluorobut-3-en-2-one

Database IDs

• MDL Number: MFCD00661839
• PubChem SID: 162081863
• PubChem CID: 5709085

CALCULATED PROPERTIES

• Acid pKa: 13.996904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1241949
• LogD (pH = 7.4): 3.1241946
• Log P: 3.1241949
• Molar Refractivity: 52.2537 cm^3
• Polarizability: 17.800325 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true