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

• ChemBase ID: 805445
• Molecular Formular: C16H21F3N2O2
• Molecular Mass: 330.3453496
• Monoisotopic Mass: 330.15551258
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1c(cccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCN[C@H](C1)c1ccccc1C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-9-8-20-13(10-21)11-6-4-5-7-12(11)16(17,18)19/h4-7,13,20H,8-10H2,1-3H3/t13-/m1/s1
• InChIKey: KAFAVBCMBMIRBY-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1228571-08-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7442287
• LogD (pH = 7.4): 3.0807626
• Log P: 3.216475
• Molar Refractivity: 80.7004 cm^3
• Polarizability: 30.686192 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%