2-[4-fluoro(2H4)phenoxy]-N-methoxy-N-methylacetamide

• ChemBase ID: 169200
• Molecular Formular: C10H12FNO3
• Molecular Mass: 213.2055832
• Monoisotopic Mass: 213.08012147
• SMILES: c1c(ccc(c1)OCC(=O)N(C)OC)F
• Canonical SMILES: CON(C(=O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C10H12FNO3/c1-12(14-2)10(13)7-15-9-5-3-8(11)4-6-9/h3-6H,7H2,1-2H3
• InChIKey: MIIHTIGREDJGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-fluoro(^2H₄)phenoxy]-N-methoxy-N-methylacetamide
• IUPAC Traditional name: 2-[4-fluoro(^2H₄)phenoxy]-N-methoxy-N-methylacetamide
• Synonyms: 2-(4-Fluorophenoxy-d4)-N-methoxy-N-methyl-acetamide

Database IDs

• PubChem SID: 162263332
• PubChem CID: 71316860

CALCULATED PROPERTIES

• Acid pKa: 14.012548
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2277722
• LogD (pH = 7.4): 1.2277721
• Log P: 1.2277722
• Molar Refractivity: 51.788 cm^3
• Polarizability: 20.057775 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - F595542

Used in the preparation of labelled Lipoxin analogs.

REFERENCES

• Guilford, W., et al.: J. Med. Chem., 47, 2157 (2004)