tert-butyl (3S)-3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase ID: 806151
• Molecular Formular: C18H22F6N2O2
• Molecular Mass: 412.3698992
• Monoisotopic Mass: 412.15854727
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(N1CCN[C@H](C1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C18H22F6N2O2/c1-16(2,3)28-15(27)26-5-4-25-14(10-26)8-11-6-12(17(19,20)21)9-13(7-11)18(22,23)24/h6-7,9,14,25H,4-5,8,10H2,1-3H3/t14-/m0/s1
• InChIKey: QPCHVSVWRIBRES-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate
• Synonyms: (S)-3-(3,5-BIS-TRIFLUOROMETHYL-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4414425
• LogD (pH = 7.4): 4.0518184
• Log P: 4.3829846
• Molar Refractivity: 91.4291 cm^3
• Polarizability: 33.889942 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%