1-[4-(5-bromopyridin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 291285
• Molecular Formular: C11H11BrF3N3O
• Molecular Mass: 338.1237496
• Monoisotopic Mass: 337.00375865
• SMILES: FC(F)(F)C(=O)N1CCN(c2ncc(Br)cc2)CC1
• Canonical SMILES: Brc1ccc(nc1)N1CCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C11H11BrF3N3O/c12-8-1-2-9(16-7-8)17-3-5-18(6-4-17)10(19)11(13,14)15/h1-2,7H,3-6H2
• InChIKey: NVHLCNLQVWVSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-bromopyridin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[4-(5-bromopyridin-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone
• Synonyms: 1-(4-(5-Bromopyridin-2-yl)piperazin-1-yl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 1187385-94-9
• MDL Number: MFCD12756473
• PubChem SID: 180676816
• PubChem CID: 46739792

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3799446
• LogD (pH = 7.4): 2.4324546
• Log P: 2.4331698
• Molar Refractivity: 67.5975 cm^3
• Polarizability: 24.663673 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%