1-(oxetan-3-yl)piperazine; bis(trifluoroacetic acid)

• ChemBase ID: 246029
• Molecular Formular: C11H16F6N2O5
• Molecular Mass: 370.2455592
• Monoisotopic Mass: 370.09634094
• SMILES: C(C(=O)O)(F)(F)F.C(C(=O)O)(F)(F)F.N1(C2COC2)CCNCC1
• Canonical SMILES: N1CCN(CC1)C1COC1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F
• InChI: InChI=1S/C7H14N2O.2C2HF3O2/c1-3-9(4-2-8-1)7-5-10-6-7;2*3-2(4,5)1(6)7/h7-8H,1-6H2;2*(H,6,7)
• InChIKey: QMDLBDHAXQBCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxetan-3-yl)piperazine; bis(trifluoroacetic acid)
• IUPAC Traditional name: 1-(oxetan-3-yl)piperazine; bis(trifluoroacetic acid)
• Synonyms: 1-(oxetan-3-yl)piperazine; bis(trifluoroacetic acid)

Database IDs

• MDL Number: MFCD22573363
• PubChem SID: 164301939
• PubChem CID: 71757861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.627585
• LogD (pH = 7.4): -2.3124979
• Log P: -0.5044923
• Molar Refractivity: 39.4882 cm^3
• Polarizability: 15.91041 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -1.184

Product Information

• Purity: 95%