tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperidine-1-carboxylate

• ChemBase ID: 284533
• Molecular Formular: C17H19F4NO3
• Molecular Mass: 361.3312728
• Monoisotopic Mass: 361.13010635
• SMILES: c1(C(F)(F)F)cc(C2C(=O)CN(C(=O)OC(C)(C)C)CC2)ccc1F
• Canonical SMILES: O=C1CN(CCC1c1ccc(c(c1)C(F)(F)F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H19F4NO3/c1-16(2,3)25-15(24)22-7-6-11(14(23)9-22)10-4-5-13(18)12(8-10)17(19,20)21/h4-5,8,11H,6-7,9H2,1-3H3
• InChIKey: SOQXTMKKRMCXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperidine-1-carboxylate
• Synonyms: tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502189
• PubChem SID: 180670064
• PubChem CID: 54596027

CALCULATED PROPERTIES

• Acid pKa: 13.887297
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.822267
• LogD (pH = 7.4): 3.8222668
• Log P: 3.822267
• Molar Refractivity: 83.0791 cm^3
• Polarizability: 30.961895 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.223

Product Information

• Purity: 95%