N-[(4-fluorophenyl)methyl]-2-hydroxyacetamide

• ChemBase ID: 273261
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(=O)(NCc1ccc(F)cc1)CO
• Canonical SMILES: OCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO2/c10-8-3-1-7(2-4-8)5-11-9(13)6-12/h1-4,12H,5-6H2,(H,11,13)
• InChIKey: QSERADXKQLENBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-2-hydroxyacetamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-2-hydroxyacetamide
• Synonyms: N-[(4-fluorophenyl)methyl]-2-hydroxyacetamide

Database IDs

• MDL Number: MFCD12138145
• PubChem SID: 164329171
• PubChem CID: 43558908

CALCULATED PROPERTIES

• Acid pKa: 13.469323
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24331474
• LogD (pH = 7.4): 0.24331439
• Log P: 0.24331474
• Molar Refractivity: 45.8938 cm^3
• Polarizability: 17.403734 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.74

Product Information

• Purity: 95%