tert-butyl 4-[(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate

• ChemBase ID: 259111
• Molecular Formular: C12H21F3N2O2
• Molecular Mass: 282.3025496
• Monoisotopic Mass: 282.15551258
• SMILES: C(=O)(N1CCC(NCC(F)(F)F)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)NCC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-6-4-9(5-7-17)16-8-12(13,14)15/h9,16H,4-8H2,1-3H3
• InChIKey: JJFGKQNWOASFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD11857945
• PubChem SID: 164315021
• PubChem CID: 39870957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4073323
• LogD (pH = 7.4): 1.6842003
• Log P: 1.689169
• Molar Refractivity: 65.295 cm^3
• Polarizability: 24.917927 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 2.315

Product Information

• Purity: 95%