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

• ChemBase ID: 95216
• Molecular Formular: C11H6ClF6NO
• Molecular Mass: 317.6148592
• Monoisotopic Mass: 317.00421082
• SMILES: O=C(C(F)(F)F)/C=C/Nc1cc(c(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)N/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C11H6ClF6NO/c12-8-2-1-6(5-7(8)10(13,14)15)19-4-3-9(20)11(16,17)18/h1-5,19H
• InChIKey: JSUODYOAKYAFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728611
• PubChem SID: 162081866
• PubChem CID: 5709086

CALCULATED PROPERTIES

• Acid pKa: 15.99293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.320684
• LogD (pH = 7.4): 4.320684
• Log P: 4.320684
• Molar Refractivity: 62.5994 cm^3
• Polarizability: 21.604979 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true