2-methyl-6-(trifluoromethyl)-4H-pyran-4-one

• ChemBase ID: 113949
• Molecular Formular: C7H5F3O2
• Molecular Mass: 178.1086096
• Monoisotopic Mass: 178.02416406
• SMILES: c1(C(F)(F)F)cc(=O)cc(o1)C
• Canonical SMILES: FC(c1oc(C)cc(=O)c1)(F)F
• InChI: InChI=1S/C7H5F3O2/c1-4-2-5(11)3-6(12-4)7(8,9)10/h2-3H,1H3
• InChIKey: XMNCXRKURVVCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(trifluoromethyl)-4H-pyran-4-one
• IUPAC Traditional name: 2-methyl-6-(trifluoromethyl)pyran-4-one
• Synonyms: 2-methyl-6-(trifluoromethyl)-4H-pyran-4-one

Database IDs

• MDL Number: MFCD02704118
• PubChem SID: 162098791
• PubChem CID: 2317565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5936133
• LogD (pH = 7.4): 1.5936133
• Log P: 1.5936133
• Molar Refractivity: 38.2752 cm^3
• Polarizability: 12.778324 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.42376

Product Information

• Purity: 95+%