tert-butyl (3S)-3-{[4-(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase ID: 805758
• Molecular Formular: C17H23F3N2O2
• Molecular Mass: 344.3719296
• Monoisotopic Mass: 344.17116265
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCN[C@H](C1)Cc1ccc(cc1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-8-21-14(11-22)10-12-4-6-13(7-5-12)17(18,19)20/h4-7,14,21H,8-11H2,1-3H3/t14-/m0/s1
• InChIKey: DMWUFNYGYULKMY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-{[4-(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-{[4-(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate
• Synonyms: (S)-3-(4-TRIFLUOROMETHYL-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.460825
• LogD (pH = 7.4): 3.1119044
• Log P: 3.505136
• Molar Refractivity: 85.4554 cm^3
• Polarizability: 32.507587 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%