N-(5-amino-2-fluorophenyl)acetamide

• ChemBase ID: 23248
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: c1(NC(=O)C)cc(N)ccc1F
• Canonical SMILES: CC(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C8H9FN2O/c1-5(12)11-8-4-6(10)2-3-7(8)9/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: IKJGIOJFOJSYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)acetamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)acetamide
• Synonyms: N-(5-Amino-2-fluorophenyl)acetamide

Database IDs

• CAS Number: 75001-47-7
• MDL Number: MFCD09049668
• PubChem SID: 160986555
• PubChem CID: 12733834

CALCULATED PROPERTIES

• Acid pKa: 12.006606
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.52038723
• LogD (pH = 7.4): 0.52466697
• Log P: 0.5247322
• Molar Refractivity: 45.8378 cm^3
• Polarizability: 16.061607 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -0.166

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%