2-(4-amino-3-fluorophenoxy)-N,N-dimethylacetamide

• ChemBase ID: 269830
• Molecular Formular: C10H13FN2O2
• Molecular Mass: 212.2208232
• Monoisotopic Mass: 212.09610589
• SMILES: C(=O)(N(C)C)COc1cc(c(cc1)N)F
• Canonical SMILES: O=C(N(C)C)COc1ccc(c(c1)F)N
• InChI: InChI=1S/C10H13FN2O2/c1-13(2)10(14)6-15-7-3-4-9(12)8(11)5-7/h3-5H,6,12H2,1-2H3
• InChIKey: VNDZSXJKUDTTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16074811
• PubChem SID: 164325740
• PubChem CID: 50988941

CALCULATED PROPERTIES

• Acid pKa: 16.648935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2458109
• LogD (pH = 7.4): 0.24771897
• Log P: 0.24774335
• Molar Refractivity: 55.1382 cm^3
• Polarizability: 20.450397 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.469

Product Information

• Purity: 95%