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

• ChemBase ID: 38316
• Molecular Formular: C16H21FN2O3
• Molecular Mass: 308.3479432
• Monoisotopic Mass: 308.15362076
• SMILES: C(=O)c1cc(c(cc1)N1CCN(CC1)C(=O)OC(C)(C)C)F
• Canonical SMILES: O=Cc1ccc(c(c1)F)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)14-5-4-12(11-20)10-13(14)17/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: QHULRHKHBHDEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 501126-37-0
• MDL Number: MFCD11849901
• PubChem SID: 161001623
• PubChem CID: 20785664

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6837587
• LogD (pH = 7.4): 2.6837587
• Log P: 2.6837587
• Molar Refractivity: 83.0375 cm^3
• Polarizability: 30.82846 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