3-(propan-2-yl)-1-(2,2,2-trifluoroethyl)piperazine

• ChemBase ID: 248785
• Molecular Formular: C9H17F3N2
• Molecular Mass: 210.2398896
• Monoisotopic Mass: 210.13438321
• SMILES: C(CN1CC(NCC1)C(C)C)(F)(F)F
• Canonical SMILES: CC(C1NCCN(C1)CC(F)(F)F)C
• InChI: InChI=1S/C9H17F3N2/c1-7(2)8-5-14(4-3-13-8)6-9(10,11)12/h7-8,13H,3-6H2,1-2H3
• InChIKey: VCJOQYHIIZAOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1-(2,2,2-trifluoroethyl)piperazine
• IUPAC Traditional name: 3-isopropyl-1-(2,2,2-trifluoroethyl)piperazine
• Synonyms: 3-(propan-2-yl)-1-(2,2,2-trifluoroethyl)piperazine

Database IDs

• MDL Number: MFCD20427031
• PubChem SID: 164304695
• PubChem CID: 64834598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2688355
• LogD (pH = 7.4): -0.22670752
• Log P: 1.9134076
• Molar Refractivity: 49.608 cm^3
• Polarizability: 18.901604 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%