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

• ChemBase ID: 117997
• Molecular Formular: C6H11F3N2
• Molecular Mass: 168.1601496
• Monoisotopic Mass: 168.08743302
• SMILES: C(CN1CCNCC1)(F)(F)F
• Canonical SMILES: FC(CN1CCNCC1)(F)F
• InChI: InChI=1S/C6H11F3N2/c7-6(8,9)5-11-3-1-10-2-4-11/h10H,1-5H2
• InChIKey: GFPOCAYEKCWFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13349-90-1
• MDL Number: MFCD08444233
• PubChem SID: 162098053
• PubChem CID: 9533921

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

Physical Property

• Partition Coefficient: 1.12
• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%; 95+%; 98%