2-bromo-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 35732
• Molecular Formular: C10H11BrFNO
• Molecular Mass: 260.1028432
• Monoisotopic Mass: 259.0008042
• SMILES: C(=O)(NCc1ccc(F)cc1)C(Br)C
• Canonical SMILES: CC(C(=O)NCc1ccc(cc1)F)Br
• InChI: InChI=1S/C10H11BrFNO/c1-7(11)10(14)13-6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: OYWCZIUJNYVIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 2-bromo-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 2-Bromo-N-(4-fluorobenzyl)propanamide

Database IDs

• MDL Number: MFCD12027372
• PubChem SID: 160999039
• PubChem CID: 25219787

CALCULATED PROPERTIES

• Acid pKa: 12.126217
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.352166
• LogD (pH = 7.4): 2.3521588
• Log P: 2.3521662
• Molar Refractivity: 56.4222 cm^3
• Polarizability: 21.407938 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false