4-bromo-2-fluoro-N,N-dimethylbenzamide

• ChemBase ID: 96806
• Molecular Formular: C9H9BrFNO
• Molecular Mass: 246.0762632
• Monoisotopic Mass: 244.98515413
• SMILES: N(C(=O)c1c(cc(cc1)Br)F)(C)C
• Canonical SMILES: Brc1ccc(c(c1)F)C(=O)N(C)C
• InChI: InChI=1S/C9H9BrFNO/c1-12(2)9(13)7-4-3-6(10)5-8(7)11/h3-5H,1-2H3
• InChIKey: MKVVUOADKLZUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-bromo-2-fluoro-N,N-dimethylbenzamide
• Synonyms: 4-Bromo-N,N-dimethyl-2-fluorobenzamide

Database IDs

• CAS Number: 749927-80-8
• MDL Number: MFCD09878360
• PubChem SID: 162083452
• PubChem CID: 24694297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1826928
• LogD (pH = 7.4): 2.1826928
• Log P: 2.1826928
• Molar Refractivity: 52.769 cm^3
• Polarizability: 19.501898 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant