1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione

• ChemBase ID: 57096
• Molecular Formular: C12H11F3O4
• Molecular Mass: 276.2085496
• Monoisotopic Mass: 276.06094349
• SMILES: C(C(=O)CC(=O)c1ccc(c(c1)OC)OC)(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)C(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C12H11F3O4/c1-18-9-4-3-7(5-10(9)19-2)8(16)6-11(17)12(13,14)15/h3-5H,6H2,1-2H3
• InChIKey: QYQACDYPMNIAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
• Synonyms: 1-(3,4-Dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione

Database IDs

• CAS Number: 63458-98-0
• MDL Number: MFCD01570564
• PubChem SID: 162061859
• PubChem CID: 6917203

CALCULATED PROPERTIES

• Acid pKa: 7.4297757
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5646613
• LogD (pH = 7.4): 2.2836015
• Log P: 2.5697334
• Molar Refractivity: 60.2926 cm^3
• Polarizability: 22.382135 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false