1,1,1-trifluoro-3-{[(pyridin-3-yl)amino]methylidene}pentane-2,4-dione

• ChemBase ID: 95884
• Molecular Formular: C11H9F3N2O2
• Molecular Mass: 258.1965696
• Monoisotopic Mass: 258.0616122
• SMILES: N(c1cnccc1)/C=C(/C(=O)C(F)(F)F)\C(=O)C
• Canonical SMILES: CC(=O)/C(=C\Nc1cccnc1)/C(=O)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c1-7(17)9(10(18)11(12,13)14)6-16-8-3-2-4-15-5-8/h2-6,16H,1H3
• InChIKey: ILPYURMXGSBYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-{[(pyridin-3-yl)amino]methylidene}pentane-2,4-dione
• IUPAC Traditional name: 1,1,1-trifluoro-3-[(pyridin-3-ylamino)methylidene]pentane-2,4-dione
• Synonyms: 1,1,1-trifluoro-3-[(3-pyridylamino)methylidene]pentane-2,4-dione

Database IDs

• MDL Number: MFCD00108216
• PubChem SID: 162082533
• PubChem CID: 2780580

CALCULATED PROPERTIES

• Acid pKa: 10.835542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5070636
• LogD (pH = 7.4): 1.5374286
• Log P: 1.5379871
• Molar Refractivity: 59.2894 cm^3
• Polarizability: 20.987791 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true