tert-butyl 3-{[3-(trifluoromethoxy)phenyl]methyl}piperazine-1-carboxylate

• ChemBase ID: 805787
• Molecular Formular: C17H23F3N2O3
• Molecular Mass: 360.3713296
• Monoisotopic Mass: 360.16607727
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1cc(ccc1)OC(F)(F)F
• Canonical SMILES: O=C(N1CCNC(C1)Cc1cccc(c1)OC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)22-8-7-21-13(11-22)9-12-5-4-6-14(10-12)24-17(18,19)20/h4-6,10,13,21H,7-9,11H2,1-3H3
• InChIKey: XRBJIDGEWJSIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{[3-(trifluoromethoxy)phenyl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-{[3-(trifluoromethoxy)phenyl]methyl}piperazine-1-carboxylate
• Synonyms: 3-(3-TRIFLUOROMETHOXY-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886773-95-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0550961
• LogD (pH = 7.4): 3.6908395
• Log P: 4.058399
• Molar Refractivity: 82.552 cm^3
• Polarizability: 33.265457 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%