2-amino-5-fluoro-4-methylbenzamide

• ChemBase ID: 277051
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: c1(cc(c(cc1N)C)F)C(=O)N
• Canonical SMILES: NC(=O)c1cc(F)c(cc1N)C
• InChI: InChI=1S/C8H9FN2O/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3H,10H2,1H3,(H2,11,12)
• InChIKey: HLZUHAKHLQHOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-fluoro-4-methylbenzamide
• IUPAC Traditional name: 2-amino-5-fluoro-4-methylbenzamide
• Synonyms: 2-amino-5-fluoro-4-methylbenzamide

Database IDs

• MDL Number: MFCD19686300
• PubChem SID: 164332961
• PubChem CID: 54594468

CALCULATED PROPERTIES

• Acid pKa: 14.519482
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3005872
• LogD (pH = 7.4): 1.3010772
• Log P: 1.3010834
• Molar Refractivity: 45.0944 cm^3
• Polarizability: 15.798169 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%