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

• ChemBase ID: 95872
• Molecular Formular: C15H9F4NO2S
• Molecular Mass: 343.2960728
• Monoisotopic Mass: 343.02901241
• SMILES: s1c(ccc1)C(=O)/C(=C/Nc1ccc(cc1)F)/C(=O)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1
• InChI: InChI=1S/C15H9F4NO2S/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,20H
• InChIKey: SMJZNLXUOQEAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00113066
• PubChem SID: 162082521
• PubChem CID: 1806014

CALCULATED PROPERTIES

• Acid pKa: 12.683137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2358565
• LogD (pH = 7.4): 4.235854
• Log P: 4.2358565
• Molar Refractivity: 78.8186 cm^3
• Polarizability: 28.01909 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true