5-amino-2-fluoro-N-methylbenzamide

• ChemBase ID: 266126
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: c1(C(=O)NC)c(ccc(c1)N)F
• Canonical SMILES: CNC(=O)c1cc(N)ccc1F
• InChI: InChI=1S/C8H9FN2O/c1-11-8(12)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: LOKXXWPLTXZUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1153287-97-8
• MDL Number: MFCD09909323
• PubChem SID: 164322036
• PubChem CID: 43510683

CALCULATED PROPERTIES

• Acid pKa: 13.270277
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36034003
• LogD (pH = 7.4): 0.36132506
• Log P: 0.36133817
• Molar Refractivity: 44.9499 cm^3
• Polarizability: 15.868827 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.155

Product Information

• Purity: 95%