2-bromo-4-fluoro-N-methylbenzamide

• ChemBase ID: 180059
• Molecular Formular: C8H7BrFNO
• Molecular Mass: 232.0496832
• Monoisotopic Mass: 230.96950407
• SMILES: C(=O)(c1c(cc(cc1)F)Br)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1Br)F
• InChI: InChI=1S/C8H7BrFNO/c1-11-8(12)6-3-2-5(10)4-7(6)9/h2-4H,1H3,(H,11,12)
• InChIKey: FLTQCBCOHJWXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-N-methylbenzamide
• IUPAC Traditional name: 2-bromo-4-fluoro-N-methylbenzamide
• Synonyms: N-methyl-2-bromo-4-fluorobenzamide

Database IDs

• CAS Number: 923138-87-8
• PubChem SID: 164235969
• PubChem CID: 17403024

CALCULATED PROPERTIES

• Acid pKa: 13.318686
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9590167
• LogD (pH = 7.4): 1.9590163
• Log P: 1.9590167
• Molar Refractivity: 47.8723 cm^3
• Polarizability: 17.711657 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true