2,2,2-trifluoro-1-[6-(piperazin-1-yl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 284754
• Molecular Formular: C11H12F3N3O
• Molecular Mass: 259.2276896
• Monoisotopic Mass: 259.09324668
• SMILES: C(C(=O)c1cnc(N2CCNCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C11H12F3N3O/c12-11(13,14)10(18)8-1-2-9(16-7-8)17-5-3-15-4-6-17/h1-2,7,15H,3-6H2
• InChIKey: YKVBKHAAYHVAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[6-(piperazin-1-yl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[6-(piperazin-1-yl)pyridin-3-yl]ethanone
• Synonyms: 2,2,2-trifluoro-1-[6-(piperazin-1-yl)pyridin-3-yl]ethan-1-one

Database IDs

• MDL Number: MFCD18254303
• PubChem SID: 180670285
• PubChem CID: 54596096

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2804295
• LogD (pH = 7.4): 0.34502584
• Log P: 1.6121225
• Molar Refractivity: 60.8116 cm^3
• Polarizability: 21.863943 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%