2-{[(4-chloro-3-fluorophenyl)amino]methylidene}-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione

• ChemBase ID: 95874
• Molecular Formular: C15H8ClF4NO2S
• Molecular Mass: 377.7411328
• Monoisotopic Mass: 376.99004006
• SMILES: s1c(ccc1)C(=O)/C(=C/Nc1ccc(c(c1)F)Cl)/C(=O)C(F)(F)F
• Canonical SMILES: O=C(/C(=C/Nc1ccc(c(c1)F)Cl)/C(=O)C(F)(F)F)c1cccs1
• InChI: InChI=1S/C15H8ClF4NO2S/c16-10-4-3-8(6-11(10)17)21-7-9(14(23)15(18,19)20)13(22)12-2-1-5-24-12/h1-7,21H
• InChIKey: LRTQTQODOMLIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chloro-3-fluorophenyl)amino]methylidene}-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione
• IUPAC Traditional name: 2-{[(4-chloro-3-fluorophenyl)amino]methylidene}-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione
• Synonyms: 2-[(4-chloro-3-fluoroanilino)methylidene]-4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dione

Database IDs

• MDL Number: MFCD00123042
• PubChem SID: 162082523
• PubChem CID: 2780562

CALCULATED PROPERTIES

• Acid pKa: 11.690312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.839901
• LogD (pH = 7.4): 4.83988
• Log P: 4.839901
• Molar Refractivity: 83.6234 cm^3
• Polarizability: 30.0238 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true