2-{[2-(trifluoromethoxy)phenyl]methyl}piperazine

• ChemBase ID: 807959
• Molecular Formular: C12H15F3N2O
• Molecular Mass: 260.2555096
• Monoisotopic Mass: 260.11364777
• SMILES: C1(CNCCN1)Cc1c(cccc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CC1CNCCN1)(F)F
• InChI: InChI=1S/C12H15F3N2O/c13-12(14,15)18-11-4-2-1-3-9(11)7-10-8-16-5-6-17-10/h1-4,10,16-17H,5-8H2
• InChIKey: ILJYAGCTSSMVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(trifluoromethoxy)phenyl]methyl}piperazine
• IUPAC Traditional name: 2-{[2-(trifluoromethoxy)phenyl]methyl}piperazine
• Synonyms: 2-(2-TRIFLUOROMETHOXY-BENZYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44268146
• LogD (pH = 7.4): 0.94636714
• Log P: 2.775206
• Molar Refractivity: 57.5569 cm^3
• Polarizability: 23.55926 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%