1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}piperazine dihydrochloride

• ChemBase ID: 278684
• Molecular Formular: C13H19Cl2F3N2O
• Molecular Mass: 347.2039696
• Monoisotopic Mass: 346.08265326
• SMILES: C(COc1ccc(CN2CCNCC2)cc1)(F)(F)F.Cl.Cl
• Canonical SMILES: FC(COc1ccc(cc1)CN1CCNCC1)(F)F.Cl.Cl
• InChI: InChI=1S/C13H17F3N2O.2ClH/c14-13(15,16)10-19-12-3-1-11(2-4-12)9-18-7-5-17-6-8-18;;/h1-4,17H,5-10H2;2*1H
• InChIKey: XOZFFSHCKOHEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}piperazine dihydrochloride
• IUPAC Traditional name: 1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}piperazine dihydrochloride
• Synonyms: 1-{[4-(2,2,2-trifluoroethoxy)phenyl]methyl}piperazine dihydrochloride

Database IDs

• MDL Number: MFCD20233498
• PubChem SID: 164334594
• PubChem CID: 53536973

CALCULATED PROPERTIES

• Acid pKa: 19.858776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0009965
• LogD (pH = 7.4): 0.3316474
• Log P: 2.176139
• Molar Refractivity: 67.2694 cm^3
• Polarizability: 25.440418 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.587

Product Information

• Purity: 95%