tert-butyl 4-[3-(trifluoromethyl)phenoxymethyl]piperidine-1-carboxylate

• ChemBase ID: 291183
• Molecular Formular: C18H24F3NO3
• Molecular Mass: 359.3832696
• Monoisotopic Mass: 359.17082829
• SMILES: O=C(N1CCC(COc2cccc(C(F)(F)F)c2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)COc1cccc(c1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C18H24F3NO3/c1-17(2,3)25-16(23)22-9-7-13(8-10-22)12-24-15-6-4-5-14(11-15)18(19,20)21/h4-6,11,13H,7-10,12H2,1-3H3
• InChIKey: IJESRANHCPWDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(trifluoromethyl)phenoxymethyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(trifluoromethyl)phenoxymethyl]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-((3-(trifluoromethyl)phenoxy)methyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 954229-23-3
• MDL Number: MFCD09862048
• PubChem SID: 180676714
• PubChem CID: 24902497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.080975
• LogD (pH = 7.4): 4.080975
• Log P: 4.080975
• Molar Refractivity: 88.4644 cm^3
• Polarizability: 33.53992 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%