4-[4-(trifluoromethyl)phenyl]oxane-2,6-dione

• ChemBase ID: 96018
• Molecular Formular: C12H9F3O3
• Molecular Mass: 258.1932696
• Monoisotopic Mass: 258.05037881
• SMILES: O1C(=O)CC(c2ccc(cc2)C(F)(F)F)CC1=O
• Canonical SMILES: FC(c1ccc(cc1)C1CC(=O)OC(=O)C1)(F)F
• InChI: InChI=1S/C12H9F3O3/c13-12(14,15)9-3-1-7(2-4-9)8-5-10(16)18-11(17)6-8/h1-4,8H,5-6H2
• InChIKey: HZDZILMFIREYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenyl]oxane-2,6-dione
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenyl]oxane-2,6-dione
• Synonyms: 4-[4-(trifluoromethyl)phenyl]dihydro-2H-pyran-2,6(3H)-dione

Database IDs

• MDL Number: MFCD01570714
• PubChem SID: 162082667
• PubChem CID: 2780836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4789293
• LogD (pH = 7.4): 2.4789293
• Log P: 2.4789293
• Molar Refractivity: 55.5499 cm^3
• Polarizability: 20.94084 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true