tert-butyl 2-{2-[3-(trifluoromethyl)phenoxy]ethyl}piperidine-1-carboxylate

• ChemBase ID: 290292
• Molecular Formular: C19H26F3NO3
• Molecular Mass: 373.4098496
• Monoisotopic Mass: 373.18647836
• SMILES: O=C(N1C(CCOc2cccc(C(F)(F)F)c2)CCCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCC1CCOc1cccc(c1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C19H26F3NO3/c1-18(2,3)26-17(24)23-11-5-4-8-15(23)10-12-25-16-9-6-7-14(13-16)19(20,21)22/h6-7,9,13,15H,4-5,8,10-12H2,1-3H3
• InChIKey: PNLRGASBTNNECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{2-[3-(trifluoromethyl)phenoxy]ethyl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-{2-[3-(trifluoromethyl)phenoxy]ethyl}piperidine-1-carboxylate
• Synonyms: tert-Butyl 2-(2-(3-(trifluoromethyl)phenoxy)ethyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1261940-28-6
• PubChem SID: 180675823
• PubChem CID: 53217081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5823054
• LogD (pH = 7.4): 4.5823054
• Log P: 4.5823054
• Molar Refractivity: 92.892 cm^3
• Polarizability: 35.359013 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%