tert-butyl (2S)-2-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase ID: 805755
• Molecular Formular: C17H23F3N2O2
• Molecular Mass: 344.3719296
• Monoisotopic Mass: 344.17116265
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCNC[C@@H]1Cc1cccc(c1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-8-7-21-11-14(22)10-12-5-4-6-13(9-12)17(18,19)20/h4-6,9,14,21H,7-8,10-11H2,1-3H3/t14-/m0/s1
• InChIKey: GQLKQLKPHPFXMG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate
• Synonyms: (S)-2-(3-TRIFLUOROMETHYL-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3901064
• LogD (pH = 7.4): 3.0647511
• 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%