tert-butyl 3-(3,5-difluorophenyl)piperazine-1-carboxylate

• ChemBase ID: 805524
• Molecular Formular: C15H20F2N2O2
• Molecular Mass: 298.3283064
• Monoisotopic Mass: 298.14928433
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(N1CCNC(C1)c1cc(F)cc(c1)F)OC(C)(C)C
• InChI: InChI=1S/C15H20F2N2O2/c1-15(2,3)21-14(20)19-5-4-18-13(9-19)10-6-11(16)8-12(17)7-10/h6-8,13,18H,4-5,9H2,1-3H3
• InChIKey: PMCOHINFZQLKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3,5-difluorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3,5-difluorophenyl)piperazine-1-carboxylate
• Synonyms: 3-(3,5-DIFLUORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4385128
• LogD (pH = 7.4): 2.5514615
• Log P: 2.6240304
• Molar Refractivity: 75.1595 cm^3
• Polarizability: 29.001532 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%