4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)pentane-1,3-dione

• ChemBase ID: 97576
• Molecular Formular: C12H9F5O3
• Molecular Mass: 296.190076
• Monoisotopic Mass: 296.04718525
• SMILES: O(c1ccc(cc1)C(=O)CC(=O)C(C(F)(F)F)(F)F)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C12H9F5O3/c1-20-8-4-2-7(3-5-8)9(18)6-10(19)11(13,14)12(15,16)17/h2-5H,6H2,1H3
• InChIKey: LMNNOPVEPSVSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)pentane-1,3-dione
• IUPAC Traditional name: 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)pentane-1,3-dione
• Synonyms: 4,4,5,5,5-Pentafluoro-1-(4-methoxyphenyl)pentane-1,3-dione

Database IDs

• MDL Number: MFCD03420610
• PubChem SID: 162084175
• PubChem CID: 2782556

CALCULATED PROPERTIES

• Acid pKa: 7.6978645
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4253042
• LogD (pH = 7.4): 3.2510417
• Log P: 3.4280474
• Molar Refractivity: 58.4974 cm^3
• Polarizability: 21.473341 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant