N-[(4-fluorophenyl)methyl]acetamide

• ChemBase ID: 98409
• Molecular Formular: C9H10FNO
• Molecular Mass: 167.1802032
• Monoisotopic Mass: 167.07464217
• SMILES: N(C(=O)C)Cc1ccc(cc1)F
• Canonical SMILES: CC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO/c1-7(12)11-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: IHNHPSHMZGCDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]acetamide
• Synonyms: N-(4-Fluorobenzyl)acetamide

Database IDs

• PubChem SID: 162105165
• PubChem CID: 3532104

CALCULATED PROPERTIES

• Acid pKa: 14.585897
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0605627
• LogD (pH = 7.4): 1.0605627
• Log P: 1.0605628
• Molar Refractivity: 44.1916 cm^3
• Polarizability: 16.734476 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant