N-(4-fluoro-3-nitrophenyl)acetamide

• ChemBase ID: 97646
• Molecular Formular: C8H7FN2O3
• Molecular Mass: 198.1511832
• Monoisotopic Mass: 198.04407031
• SMILES: Fc1c(cc(cc1)NC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C8H7FN2O3/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14/h2-4H,1H3,(H,10,12)
• InChIKey: KLHCAOSRFFAKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-3-nitrophenyl)acetamide
• IUPAC Traditional name: N-(4-fluoro-3-nitrophenyl)acetamide
• Synonyms: N-(4-Fluoro-3-nitrophenyl)acetamide; 5-(Acetylamino)-2-fluoronitrobenzene; 5-Acetamido-2-fluoronitrobenzene; 4'-Fluoro-3'-nitroacetanilide

Database IDs

• CAS Number: 351-32-6
• PubChem SID: 162084236
• PubChem CID: 67694

CALCULATED PROPERTIES

• Acid pKa: 13.938409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2936423
• LogD (pH = 7.4): 1.2936422
• Log P: 1.2936423
• Molar Refractivity: 48.4621 cm^3
• Polarizability: 16.936422 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant