2-bromo-5-fluoro-N-(furan-2-ylmethyl)benzamide

• ChemBase ID: 99905
• Molecular Formular: C12H9BrFNO2
• Molecular Mass: 298.1077632
• Monoisotopic Mass: 296.98006875
• SMILES: o1c(ccc1)CNC(=O)c1c(ccc(c1)F)Br
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NCc1ccco1)Br
• InChI: InChI=1S/C12H9BrFNO2/c13-11-4-3-8(14)6-10(11)12(16)15-7-9-2-1-5-17-9/h1-6H,7H2,(H,15,16)
• InChIKey: DAVYUEFDVXZLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-bromo-5-fluoro-N-(furan-2-ylmethyl)benzamide
• Synonyms: 2-Bromo-5-fluoro-N-(fur-2-ylmethyl)benzamide

Database IDs

• CAS Number: 923722-86-5
• MDL Number: MFCD08872270
• PubChem SID: 162086152
• PubChem CID: 9034566

CALCULATED PROPERTIES

• Acid pKa: 11.616837
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7437363
• LogD (pH = 7.4): 2.7437131
• Log P: 2.7437365
• Molar Refractivity: 64.8758 cm^3
• Polarizability: 24.133648 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant