2-({[3,5-bis(trifluoromethyl)phenyl]amino}methylidene)-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione

• ChemBase ID: 95871
• Molecular Formular: C17H8F9NO2S
• Molecular Mass: 461.3015488
• Monoisotopic Mass: 461.01320348
• SMILES: s1c(ccc1)C(=O)/C(=C/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C(=O)C(F)(F)F
• Canonical SMILES: O=C(/C(=C/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C(=O)C(F)(F)F)c1cccs1
• InChI: InChI=1S/C17H8F9NO2S/c18-15(19,20)8-4-9(16(21,22)23)6-10(5-8)27-7-11(14(29)17(24,25)26)13(28)12-2-1-3-30-12/h1-7,27H
• InChIKey: RZVGGYZMZJMOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3,5-bis(trifluoromethyl)phenyl]amino}methylidene)-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione
• IUPAC Traditional name: 2-({[3,5-bis(trifluoromethyl)phenyl]amino}methylidene)-4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione
• Synonyms: 2-{[3,5-di(trifluoromethyl)anilino]methylidene}-4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dione

Database IDs

• MDL Number: MFCD00106615
• PubChem SID: 162082520
• PubChem CID: 2780557

CALCULATED PROPERTIES

• Acid pKa: 11.6785965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.848851
• LogD (pH = 7.4): 5.8488297
• Log P: 5.848851
• Molar Refractivity: 90.5496 cm^3
• Polarizability: 31.322853 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false