4-{[3,5-bis(trifluoromethyl)phenyl]amino}-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 95210
• Molecular Formular: C12H6F9NO
• Molecular Mass: 351.1677688
• Monoisotopic Mass: 351.0305678
• SMILES: O=C(C(F)(F)F)/C=C/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H6F9NO/c13-10(14,15)6-3-7(11(16,17)18)5-8(4-6)22-2-1-9(23)12(19,20)21/h1-5,22H
• InChIKey: XCRSRXRAHKRVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3,5-bis(trifluoromethyl)phenyl]amino}-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4-{[3,5-bis(trifluoromethyl)phenyl]amino}-1,1,1-trifluorobut-3-en-2-one
• Synonyms: 4-[3,5-di(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one

Database IDs

• MDL Number: MFCD00661833
• PubChem SID: 162081860
• PubChem CID: 5709082

CALCULATED PROPERTIES

• Acid pKa: 15.733012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5944877
• LogD (pH = 7.4): 4.5944877
• Log P: 4.5944877
• Molar Refractivity: 63.7683 cm^3
• Polarizability: 21.37066 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true