2-methyl-5-(trifluoromethyl)furan

• ChemBase ID: 174390
• Molecular Formular: C6H5F3O
• Molecular Mass: 150.0985096
• Monoisotopic Mass: 150.02924944
• SMILES: c1cc(oc1C)C(F)(F)F
• Canonical SMILES: FC(c1ccc(o1)C)(F)F
• InChI: InChI=1S/C6H5F3O/c1-4-2-3-5(10-4)6(7,8)9/h2-3H,1H3
• InChIKey: DYXDJGFXCAAAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)furan
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)furan
• Synonyms: 2-Methyl-5-(trifluoromethyl)furan

Database IDs

• CAS Number: 17515-75-2
• PubChem SID: 164230300
• PubChem CID: 10953688

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1109023
• LogD (pH = 7.4): 2.1109023
• Log P: 2.1109023
• Molar Refractivity: 29.5723 cm^3
• Polarizability: 10.388305 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M330870

Trifluoromethyl furan derivative.

REFERENCES

• Aubert, C., et al.: J. Fluorine Chem., 44, 361 (1989)