1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine

• ChemBase ID: 66491
• Molecular Formular: C23H21F2N3O2
• Molecular Mass: 409.4285464
• Monoisotopic Mass: 409.16018337
• SMILES: N1(CCN(CC1)c1ccc(cc1)[N+](=O)[O-])C(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C23H21F2N3O2/c24-19-5-1-17(2-6-19)23(18-3-7-20(25)8-4-18)27-15-13-26(14-16-27)21-9-11-22(12-10-21)28(29)30/h1-12,23H,13-16H2
• InChIKey: FBFXCJOAEITJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine
• IUPAC Traditional name: 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine
• Synonyms: 1-[Bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazine

Database IDs

• CAS Number: 851472-82-7
• MDL Number: MFCD06382493
• PubChem SID: 162032229
• PubChem CID: 4968815

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5346484
• LogD (pH = 7.4): 5.599174
• Log P: 5.6625104
• Molar Refractivity: 112.1854 cm^3
• Polarizability: 41.83958 Å^3
• Polar Surface Area: 49.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%