1-[4-(trifluoromethyl)phenyl]pentane-1,3-dione

• ChemBase ID: 263560
• Molecular Formular: C12H11F3O2
• Molecular Mass: 244.2097496
• Monoisotopic Mass: 244.07111425
• SMILES: C(c1ccc(C(=O)CC(=O)CC)cc1)(F)(F)F
• Canonical SMILES: CCC(=O)CC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H11F3O2/c1-2-10(16)7-11(17)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
• InChIKey: OECHMKNVOJAWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]pentane-1,3-dione
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]pentane-1,3-dione
• Synonyms: 1-[4-(trifluoromethyl)phenyl]pentane-1,3-dione

Database IDs

• MDL Number: MFCD11185172
• PubChem SID: 164319470
• PubChem CID: 17924219

CALCULATED PROPERTIES

• Acid pKa: 8.940509
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3309743
• LogD (pH = 7.4): 3.3188062
• Log P: 3.3311317
• Molar Refractivity: 56.9566 cm^3
• Polarizability: 20.829302 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.632

Product Information

• Purity: 95%