N-(2-amino-4-fluoro-6-methylphenyl)acetamide

• ChemBase ID: 113014
• Molecular Formular: C9H11FN2O
• Molecular Mass: 182.1948432
• Monoisotopic Mass: 182.0855412
• SMILES: c1(c(cc(cc1C)F)N)NC(=O)C
• Canonical SMILES: CC(=O)Nc1c(C)cc(cc1N)F
• InChI: InChI=1S/C9H11FN2O/c1-5-3-7(10)4-8(11)9(5)12-6(2)13/h3-4H,11H2,1-2H3,(H,12,13)
• InChIKey: KOCXPZQCBJPYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4-fluoro-6-methylphenyl)acetamide
• IUPAC Traditional name: N-(2-amino-4-fluoro-6-methylphenyl)acetamide
• Synonyms: N-(2-amino-4-fluoro-6-methylphenyl)acetamide

Database IDs

• PubChem SID: 162106820
• PubChem CID: 71300230

CALCULATED PROPERTIES

• Acid pKa: 14.599633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0376827
• LogD (pH = 7.4): 1.0381476
• Log P: 1.0381535
• Molar Refractivity: 50.879 cm^3
• Polarizability: 17.815216 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 145 °C

Product Information

• Purity: >95%