1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 265426
• Molecular Formular: C7H7F3O2
• Molecular Mass: 180.1244896
• Monoisotopic Mass: 180.03981412
• SMILES: C(C(=O)C1=COCCC1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C1=COCCC1
• InChI: InChI=1S/C7H7F3O2/c8-7(9,10)6(11)5-2-1-3-12-4-5/h4H,1-3H2
• InChIKey: CTFORTFPVUYECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(5,6-dihydro-4H-pyran-3-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethan-1-one

Database IDs

• MDL Number: MFCD00975077
• PubChem SID: 164321336
• PubChem CID: 3762402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8839027
• LogD (pH = 7.4): 1.8839027
• Log P: 1.8839027
• Molar Refractivity: 35.8081 cm^3
• Polarizability: 13.037221 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.864

Product Information

• Purity: 95%