2-bromo-N-ethyl-5-fluorobenzamide

• ChemBase ID: 99931
• Molecular Formular: C9H9BrFNO
• Molecular Mass: 246.0762632
• Monoisotopic Mass: 244.98515413
• SMILES: Brc1c(cc(cc1)F)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cc(F)ccc1Br
• InChI: InChI=1S/C9H9BrFNO/c1-2-12-9(13)7-5-6(11)3-4-8(7)10/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: KLALFQDFOJUXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-ethyl-5-fluorobenzamide
• IUPAC Traditional name: 2-bromo-N-ethyl-5-fluorobenzamide
• Synonyms: 2-Bromo-N-ethyl-5-fluorobenzamide

Database IDs

• MDL Number: MFCD09800905
• PubChem SID: 162086177
• PubChem CID: 24709433

CALCULATED PROPERTIES

• Acid pKa: 13.033099
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3158245
• LogD (pH = 7.4): 2.3158238
• Log P: 2.3158247
• Molar Refractivity: 52.6209 cm^3
• Polarizability: 19.5034 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant