tert-butyl 4-(3-fluoro-2-formylphenyl)piperazine-1-carboxylate

• ChemBase ID: 38317
• Molecular Formular: C16H21FN2O3
• Molecular Mass: 308.3479432
• Monoisotopic Mass: 308.15362076
• SMILES: C(=O)c1c(cccc1F)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1c(F)cccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)14-6-4-5-13(17)12(14)11-20/h4-6,11H,7-10H2,1-3H3
• InChIKey: OTQOEADQIHBWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-fluoro-2-formylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-fluoro-2-formylphenyl)piperazine-1-carboxylate
• Synonyms: 2-(4-Boc-piperazino-1-yl)-6-fluorobenzaldehyde

Database IDs

• CAS Number: 851753-43-0
• MDL Number: MFCD11849902
• PubChem SID: 161001624
• PubChem CID: 44242882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.683758
• LogD (pH = 7.4): 2.6837587
• Log P: 2.6837587
• Molar Refractivity: 83.0375 cm^3
• Polarizability: 30.83047 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false