3,3,3-trifluoro-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 265521
• Molecular Formular: C7H12ClF3N2O
• Molecular Mass: 232.6311896
• Monoisotopic Mass: 232.05902535
• SMILES: C(=O)(CC(F)(F)F)N1CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)CC(F)(F)F.Cl
• InChI: InChI=1S/C7H11F3N2O.ClH/c8-7(9,10)5-6(13)12-3-1-11-2-4-12;/h11H,1-5H2;1H
• InChIKey: VSAYMYVJEZKLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3,3,3-trifluoro-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 3,3,3-trifluoro-1-(piperazin-1-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD14705777
• PubChem SID: 164321431
• PubChem CID: 47002426

CALCULATED PROPERTIES

• Acid pKa: 10.856144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.328795
• LogD (pH = 7.4): -0.614906
• Log P: -0.053901616
• Molar Refractivity: 40.5741 cm^3
• Polarizability: 15.17008 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.034

Product Information

• Purity: 95%