tert-butyl 4-[(2-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 290288
• Molecular Formular: C16H22BrFN2O2
• Molecular Mass: 373.2604832
• Monoisotopic Mass: 372.08486817
• SMILES: O=C(N1CCN(Cc2ccc(F)cc2Br)CC1)OC(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)Br)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: FMBAGTCXKXRCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-bromo-4-fluorobenzyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 460094-96-6
• PubChem SID: 180675819
• PubChem CID: 20754659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3958235
• LogD (pH = 7.4): 3.570609
• Log P: 3.5733619
• Molar Refractivity: 88.1904 cm^3
• Polarizability: 33.95587 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%