tert-butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate

• ChemBase ID: 63697
• Molecular Formular: C12H20F3NO3
• Molecular Mass: 283.2873096
• Monoisotopic Mass: 283.13952817
• SMILES: C1CN(C(=O)OC(C)(C)C)CCC1C(O)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)C(C(F)(F)F)O)OC(C)(C)C
• InChI: InChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-6-4-8(5-7-16)9(17)12(13,14)15/h8-9,17H,4-7H2,1-3H3
• InChIKey: HARLHGMSRKJSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate; tert-Butyl 4-(1-hydroxy-2,2,2-trifluoroethyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(1-hydroxy-2,2,2-trifluoroethyl)piperidine; 4-(1-Hydroxy-2,2,2-trifluoroethyl)piperidine, N-BOC protected

Database IDs

• CAS Number: 184042-83-9
• MDL Number: MFCD11501657
• PubChem SID: 162029436
• PubChem CID: 49759209

CALCULATED PROPERTIES

• Acid pKa: 11.259341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8838375
• LogD (pH = 7.4): 1.8837782
• Log P: 1.8838382
• Molar Refractivity: 63.3511 cm^3
• Polarizability: 24.111412 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%