2-bromo-2-fluoro-N-methylacetamide

• ChemBase ID: 12008
• Molecular Formular: C3H5BrFNO
• Molecular Mass: 169.9803032
• Monoisotopic Mass: 168.95385401
• SMILES: C(=O)(C(F)Br)NC
• Canonical SMILES: CNC(=O)C(Br)F
• InChI: InChI=1S/C3H5BrFNO/c1-6-3(7)2(4)5/h2H,1H3,(H,6,7)
• InChIKey: MINFGRMBJUDPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-fluoro-N-methylacetamide
• IUPAC Traditional name: 2-bromo-2-fluoro-N-methylacetamide
• Synonyms: N-Methyl bromofluoroacetamide; N-Methyl bromofluoroacetamide 98%

Database IDs

• CAS Number: 53441-14-8
• MDL Number: MFCD04038318
• PubChem SID: 160975315
• PubChem CID: 2782384

CALCULATED PROPERTIES

• Acid pKa: 9.785593
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.16407289
• LogD (pH = 7.4): -0.16568202
• Log P: -0.16405232
• Molar Refractivity: 27.2365 cm^3
• Polarizability: 10.486332 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%