tert-butyl 4,4-difluoropiperidine-1-carboxylate

• ChemBase ID: 63666
• Molecular Formular: C10H17F2NO2
• Molecular Mass: 221.2442864
• Monoisotopic Mass: 221.12273523
• SMILES: C1C(F)(F)CCN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H17F2NO2/c1-9(2,3)15-8(14)13-6-4-10(11,12)5-7-13/h4-7H2,1-3H3
• InChIKey: HHBBBPZPEBZLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4,4-difluoropiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4,4-difluoropiperidine-1-carboxylate
• Synonyms: tert-Butyl 4,4-difluoro-1-piperidinecarboxylate

Database IDs

• CAS Number: 281652-10-6
• MDL Number: MFCD11054110
• PubChem SID: 162029405
• PubChem CID: 21192511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1600387
• LogD (pH = 7.4): 2.1600387
• Log P: 2.1600387
• Molar Refractivity: 51.2911 cm^3
• Polarizability: 19.909676 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%