2-amino-3-fluoro-N-methylbenzamide

• ChemBase ID: 800408
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: c1(c(c(ccc1)F)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1cccc(c1N)F
• InChI: InChI=1S/C8H9FN2O/c1-11-8(12)5-3-2-4-6(9)7(5)10/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: XUPIMWRWXRQZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-fluoro-N-methylbenzamide
• IUPAC Traditional name: 2-amino-3-fluoro-N-methylbenzamide
• Synonyms: 2-amino-3-fluoro-N-methylbenzamide

CALCULATED PROPERTIES

• Acid pKa: 14.685483
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0113206
• LogD (pH = 7.4): 1.0113379
• Log P: 1.0113381
• Molar Refractivity: 44.9499 cm^3
• Polarizability: 15.869698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%