N-benzyl-2-bromo-5-fluorobenzamide

• ChemBase ID: 99904
• Molecular Formular: C14H11BrFNO
• Molecular Mass: 308.1456432
• Monoisotopic Mass: 307.0008042
• SMILES: Brc1c(cc(cc1)F)C(=O)NCc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NCc1ccccc1)Br
• InChI: InChI=1S/C14H11BrFNO/c15-13-7-6-11(16)8-12(13)14(18)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
• InChIKey: BLCODIJJLWFIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-bromo-5-fluorobenzamide
• IUPAC Traditional name: N-benzyl-2-bromo-5-fluorobenzamide
• Synonyms: N-Benzyl-2-bromo-5-fluorobenzamide

Database IDs

• MDL Number: MFCD09800916
• PubChem SID: 162086151
• PubChem CID: 9138504

CALCULATED PROPERTIES

• Acid pKa: 12.991566
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6834898
• LogD (pH = 7.4): 3.6834888
• Log P: 3.6834898
• Molar Refractivity: 72.4849 cm^3
• Polarizability: 27.079771 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant