1-(5-bromo-2-fluorophenyl)piperidin-2-one

• ChemBase ID: 291618
• Molecular Formular: C11H11BrFNO
• Molecular Mass: 272.1135432
• Monoisotopic Mass: 271.0008042
• SMILES: O=C1N(c2cc(Br)ccc2F)CCCC1
• Canonical SMILES: Brc1ccc(c(c1)N1CCCCC1=O)F
• InChI: InChI=1S/C11H11BrFNO/c12-8-4-5-9(13)10(7-8)14-6-2-1-3-11(14)15/h4-5,7H,1-3,6H2
• InChIKey: NIQQIWOAWGBHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-fluorophenyl)piperidin-2-one
• IUPAC Traditional name: 1-(5-bromo-2-fluorophenyl)piperidin-2-one
• Synonyms: 1-(5-Bromo-2-fluorophenyl)piperidin-2-one

Database IDs

• CAS Number: 1255574-46-9
• MDL Number: MFCD17926502
• PubChem SID: 180677149
• PubChem CID: 53216890

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6580484
• LogD (pH = 7.4): 2.6580484
• Log P: 2.6580484
• Molar Refractivity: 59.3724 cm^3
• Polarizability: 22.5959 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%