1-(4,5-dihydrofuran-3-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 95217
• Molecular Formular: C6H5F3O2
• Molecular Mass: 166.0979096
• Monoisotopic Mass: 166.02416406
• SMILES: O=C(C1=COCC1)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C1=COCC1
• InChI: InChI=1S/C6H5F3O2/c7-6(8,9)5(10)4-1-2-11-3-4/h3H,1-2H2
• InChIKey: ZZZDLWOTMHJTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dihydrofuran-3-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4,5-dihydrofuran-3-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(4,5-dihydrofuran-3-yl)-2,2,2-trifluoroethan-1-one

Database IDs

• MDL Number: MFCD00728712
• PubChem SID: 162081867
• PubChem CID: 2779417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.439334
• LogD (pH = 7.4): 1.439334
• Log P: 1.439334
• Molar Refractivity: 31.2071 cm^3
• Polarizability: 11.285052 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%