1-(2,2,2-trifluoroethyl)piperazine dihydrochloride

• ChemBase ID: 294532
• Molecular Formular: C6H13Cl2F3N2
• Molecular Mass: 241.0820296
• Monoisotopic Mass: 240.04078845
• SMILES: Cl.Cl.FC(F)(F)CN1CCNCC1
• Canonical SMILES: FC(CN1CCNCC1)(F)F.Cl.Cl
• InChI: InChI=1S/C6H11F3N2.2ClH/c7-6(8,9)5-11-3-1-10-2-4-11;;/h10H,1-5H2;2*1H
• InChIKey: FZNSAOHSKTXHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)piperazine dihydrochloride
• Synonyms: 1-(2,2,2-Trifluoroethyl)piperazine dihydrochloride

Database IDs

• CAS Number: 13349-91-2
• MDL Number: MFCD08261052
• PubChem SID: 180680063
• PubChem CID: 16312067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.506322
• LogD (pH = 7.4): -1.194549
• Log P: 0.60933733
• Molar Refractivity: 36.1936 cm^3
• Polarizability: 13.50883 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%