2-bromo-N-cyclohexyl-5-fluorobenzamide

• ChemBase ID: 99972
• Molecular Formular: C13H15BrFNO
• Molecular Mass: 300.1667032
• Monoisotopic Mass: 299.03210433
• SMILES: N(C1CCCCC1)C(=O)c1cc(ccc1Br)F
• Canonical SMILES: O=C(c1cc(F)ccc1Br)NC1CCCCC1
• InChI: InChI=1S/C13H15BrFNO/c14-12-7-6-9(15)8-11(12)13(17)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,16,17)
• InChIKey: MAFOWVQMXBGYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-cyclohexyl-5-fluorobenzamide
• IUPAC Traditional name: 2-bromo-N-cyclohexyl-5-fluorobenzamide
• Synonyms: 2-Bromo-N-cyclohexyl-5-fluorobenzamide

Database IDs

• MDL Number: MFCD09800915
• PubChem SID: 162086218
• PubChem CID: 9041380

CALCULATED PROPERTIES

• Acid pKa: 13.14908
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.758287
• LogD (pH = 7.4): 3.7582865
• Log P: 3.7582872
• Molar Refractivity: 68.8865 cm^3
• Polarizability: 26.028358 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant