tert-butyl 3-(2-fluorophenyl)piperazine-1-carboxylate

• ChemBase ID: 62576
• Molecular Formular: C15H21FN2O2
• Molecular Mass: 280.3378432
• Monoisotopic Mass: 280.15870614
• SMILES: C(=O)(N1CC(c2c(F)cccc2)NCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1F)OC(C)(C)C
• InChI: InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-9-8-17-13(10-18)11-6-4-5-7-12(11)16/h4-7,13,17H,8-10H2,1-3H3
• InChIKey: UKJBVZKYQVUUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-fluorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-fluorophenyl)piperazine-1-carboxylate
• Synonyms: 3-(2-Fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD08685980
• PubChem SID: 162028315
• PubChem CID: 71298764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4993095
• LogD (pH = 7.4): 2.4365041
• Log P: 2.4813282
• Molar Refractivity: 74.9431 cm^3
• Polarizability: 29.269312 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%