N-(3-amino-4-fluorophenyl)acetamide

• ChemBase ID: 45354
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: c1(cc(NC(=O)C)ccc1F)N
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C8H9FN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: RSZIKGBUIWSQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)acetamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)acetamide
• Synonyms: N-(3-Amino-4-fluorophenyl)acetamide; 5-(Acetylamino)-2-fluoroaniline; 3'-Amino-4'-fluoroacetanilide; N-(3-Amino-4-fluorophenyl)acetamide

Database IDs

• CAS Number: 113596-04-6
• MDL Number: MFCD07368688
• PubChem SID: 162050117
• PubChem CID: 345389

CALCULATED PROPERTIES

• Acid pKa: 14.552628
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5245853
• LogD (pH = 7.4): 0.52473027
• Log P: 0.5247322
• Molar Refractivity: 45.8378 cm^3
• Polarizability: 16.061954 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.354

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%