2-bromo-5-fluoro-N-phenylbenzamide

• ChemBase ID: 99934
• Molecular Formular: C13H9BrFNO
• Molecular Mass: 294.1190632
• Monoisotopic Mass: 292.98515413
• SMILES: N(c1ccccc1)C(=O)c1cc(ccc1Br)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)Nc1ccccc1)Br
• InChI: InChI=1S/C13H9BrFNO/c14-12-7-6-9(15)8-11(12)13(17)16-10-4-2-1-3-5-10/h1-8H,(H,16,17)
• InChIKey: VQCCPYHMYIDTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-N-phenylbenzamide
• IUPAC Traditional name: 2-bromo-5-fluoro-N-phenylbenzamide
• Synonyms: 2-Bromo-5-fluoro-N-phenylbenzamide

Database IDs

• MDL Number: MFCD09800907
• PubChem SID: 162086180
• PubChem CID: 9138299

CALCULATED PROPERTIES

• Acid pKa: 11.526859
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.976585
• LogD (pH = 7.4): 3.9765544
• Log P: 3.9765851
• Molar Refractivity: 69.4307 cm^3
• Polarizability: 25.433537 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant