1-[4-(difluoromethoxy)phenyl]-4,4,4-trifluorobutane-1,3-dione

• ChemBase ID: 122147
• Molecular Formular: C11H7F5O3
• Molecular Mass: 282.163496
• Monoisotopic Mass: 282.03153518
• SMILES: C(C(=O)CC(=O)c1ccc(OC(F)F)cc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)CC(=O)C(F)(F)F)F
• InChI: InChI=1S/C11H7F5O3/c12-10(13)19-7-3-1-6(2-4-7)8(17)5-9(18)11(14,15)16/h1-4,10H,5H2
• InChIKey: RHAPIMJKOZCWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216500
• PubChem CID: 16394818

CALCULATED PROPERTIES

• Acid pKa: 7.5770226
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6505432
• LogD (pH = 7.4): 3.4328754
• Log P: 3.654163
• Molar Refractivity: 53.8383 cm^3
• Polarizability: 19.713398 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true