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

• ChemBase ID: 806145
• Molecular Formular: C17H20F6N2O2
• Molecular Mass: 398.3433192
• Monoisotopic Mass: 398.14289721
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(N1CCN[C@H](C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H20F6N2O2/c1-15(2,3)27-14(26)25-5-4-24-13(9-25)10-6-11(16(18,19)20)8-12(7-10)17(21,22)23/h6-8,13,24H,4-5,9H2,1-3H3/t13-/m1/s1
• InChIKey: OZDUJFBAPQIGIP-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7321973
• LogD (pH = 7.4): 3.9868667
• Log P: 4.094323
• Molar Refractivity: 86.6741 cm^3
• Polarizability: 32.097286 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%