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

• ChemBase ID: 63786
• Molecular Formular: C12H21F3N2O2
• Molecular Mass: 282.3025496
• Monoisotopic Mass: 282.15551258
• SMILES: C1C(C(N)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: O=C(N1CCC(CC1)C(C(F)(F)F)N)OC(C)(C)C
• InChI: InChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-6-4-8(5-7-17)9(16)12(13,14)15/h8-9H,4-7,16H2,1-3H3
• InChIKey: USFSKVYSEAUBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1-amino-2,2,2-trifluoroethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1-amino-2,2,2-trifluoroethyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2,2,2-trifluoro-1-aminoethyl)-piperidine-1-carboxylate

Database IDs

• CAS Number: 1159982-64-5
• MDL Number: MFCD12026401
• PubChem SID: 162029525
• PubChem CID: 49759504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5594555
• LogD (pH = 7.4): 1.7734146
• Log P: 1.7769564
• Molar Refractivity: 65.0086 cm^3
• Polarizability: 24.918016 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%