2,2,2-trifluoro-1-(oxolan-3-yl)ethan-1-one

• ChemBase ID: 245935
• Molecular Formular: C6H7F3O2
• Molecular Mass: 168.1137896
• Monoisotopic Mass: 168.03981412
• SMILES: C(C(=O)C1COCC1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C1COCC1
• InChI: InChI=1S/C6H7F3O2/c7-6(8,9)5(10)4-1-2-11-3-4/h4H,1-3H2
• InChIKey: UGXPOORZPYCHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(oxolan-3-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(oxolan-3-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(oxolan-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD18366158
• PubChem SID: 164301845
• PubChem CID: 63564357

CALCULATED PROPERTIES

• Acid pKa: 11.751369
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3709528
• LogD (pH = 7.4): 1.3709339
• Log P: 1.3709531
• Molar Refractivity: 31.2007 cm^3
• Polarizability: 11.544106 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.38

Product Information

• Purity: 95%