2-(4-amino-3-fluorophenoxy)-N-methylacetamide

• ChemBase ID: 269874
• Molecular Formular: C9H11FN2O2
• Molecular Mass: 198.1942432
• Monoisotopic Mass: 198.08045582
• SMILES: c1(cc(OCC(=O)NC)ccc1N)F
• Canonical SMILES: CNC(=O)COc1ccc(c(c1)F)N
• InChI: InChI=1S/C9H11FN2O2/c1-12-9(13)5-14-6-2-3-8(11)7(10)4-6/h2-4H,5,11H2,1H3,(H,12,13)
• InChIKey: KDQOVWCRPNXLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-fluorophenoxy)-N-methylacetamide
• IUPAC Traditional name: 2-(4-amino-3-fluorophenoxy)-N-methylacetamide
• Synonyms: 2-(4-amino-3-fluorophenoxy)-N-methylacetamide

Database IDs

• MDL Number: MFCD16074825
• PubChem SID: 164325784
• PubChem CID: 50989032

CALCULATED PROPERTIES

• Acid pKa: 14.219964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.022302164
• LogD (pH = 7.4): 0.024044968
• Log P: 0.024067294
• Molar Refractivity: 50.2415 cm^3
• Polarizability: 18.627731 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.04

Product Information

• Purity: 95%