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

• ChemBase ID: 253657
• Molecular Formular: C11H6F6O2
• Molecular Mass: 284.1545592
• Monoisotopic Mass: 284.02719875
• SMILES: C(C(=O)CC(=O)c1cc(C(F)(F)F)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)CC(=O)C(F)(F)F
• InChI: InChI=1S/C11H6F6O2/c12-10(13,14)7-3-1-2-6(4-7)8(18)5-9(19)11(15,16)17/h1-4H,5H2
• InChIKey: YQKXBCGSOZNMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 94856-24-3
• MDL Number: MFCD07779626
• PubChem SID: 164309567
• PubChem CID: 16227957

CALCULATED PROPERTIES

• Acid pKa: 7.5041876
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7586472
• LogD (pH = 7.4): 3.5110948
• Log P: 3.7629244
• Molar Refractivity: 53.3399 cm^3
• Polarizability: 18.900846 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.662

Product Information

• Purity: 95%