tert-butyl (2S)-2-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

• ChemBase ID: 805492
• Molecular Formular: C16H21F3N2O3
• Molecular Mass: 346.3447496
• Monoisotopic Mass: 346.1504272
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=C(N1CCNC[C@@H]1c1ccc(cc1)OC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-9-8-20-10-13(21)11-4-6-12(7-5-11)23-16(17,18)19/h4-7,13,20H,8-10H2,1-3H3/t13-/m1/s1
• InChIKey: QFGDMDQCDXRMLC-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• Synonyms: (S)-2-(4-TRIFLUOROMETHOXY-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Log P: 3.769738
• Molar Refractivity: 77.797 cm^3
• Polarizability: 31.448116 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.838858
• LogD (pH = 7.4): 3.444582

PROPERTIES

Product Information

• Purity: 98%