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

• ChemBase ID: 35708
• Molecular Formular: C11H13BrFNO
• Molecular Mass: 274.1294232
• Monoisotopic Mass: 273.01645426
• SMILES: C(=O)(NCc1ccc(F)cc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)NCc1ccc(cc1)F)Br
• InChI: InChI=1S/C11H13BrFNO/c1-2-10(12)11(15)14-7-8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H,14,15)
• InChIKey: XIYNKXFUIQOADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027352
• PubChem SID: 160999015
• PubChem CID: 25219768

CALCULATED PROPERTIES

• Acid pKa: 12.249985
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8746884
• LogD (pH = 7.4): 2.8746831
• Log P: 2.8746884
• Molar Refractivity: 60.9462 cm^3
• Polarizability: 23.213066 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false