2-bromo-N-cyclooctyl-2-phenylacetamide

• ChemBase ID: 84220
• Molecular Formular: C16H22BrNO
• Molecular Mass: 324.25598
• Monoisotopic Mass: 323.08847633
• SMILES: N(C1CCCCCCC1)C(=O)C(c1ccccc1)Br
• Canonical SMILES: BrC(c1ccccc1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C16H22BrNO/c17-15(13-9-5-4-6-10-13)16(19)18-14-11-7-2-1-3-8-12-14/h4-6,9-10,14-15H,1-3,7-8,11-12H2,(H,18,19)
• InChIKey: XJDQIYDCHPFEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-cyclooctyl-2-phenylacetamide
• IUPAC Traditional name: 2-bromo-N-cyclooctyl-2-phenylacetamide
• Synonyms: N1-cyclooctyl-2-bromo-2-phenylacetamide

Database IDs

• MDL Number: MFCD00124847
• PubChem SID: 162071336
• PubChem CID: 2781679

CALCULATED PROPERTIES

• Acid pKa: 13.372434
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5410643
• LogD (pH = 7.4): 4.541064
• Log P: 4.5410643
• Molar Refractivity: 81.6734 cm^3
• Polarizability: 31.834993 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true