1-[2-bromo-5-(trifluoromethyl)phenyl]piperidin-2-one

• ChemBase ID: 290514
• Molecular Formular: C12H11BrF3NO
• Molecular Mass: 322.1210496
• Monoisotopic Mass: 320.99761064
• SMILES: O=C1N(c2cc(C(F)(F)F)ccc2Br)CCCC1
• Canonical SMILES: O=C1CCCCN1c1cc(ccc1Br)C(F)(F)F
• InChI: InChI=1S/C12H11BrF3NO/c13-9-5-4-8(12(14,15)16)7-10(9)17-6-2-1-3-11(17)18/h4-5,7H,1-3,6H2
• InChIKey: ZUXYXQMGYJUMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidin-2-one
• IUPAC Traditional name: 1-[2-bromo-5-(trifluoromethyl)phenyl]piperidin-2-one
• Synonyms: 1-(2-Bromo-5-(trifluoromethyl)phenyl)piperidin-2-one

Database IDs

• CAS Number: 1257665-19-2
• PubChem SID: 180676045
• PubChem CID: 53216889

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.393195
• LogD (pH = 7.4): 3.393195
• Log P: 3.393195
• Molar Refractivity: 65.1297 cm^3
• Polarizability: 24.219526 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%