4-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}aniline

• ChemBase ID: 66490
• Molecular Formular: C23H23F2N3
• Molecular Mass: 379.4456264
• Monoisotopic Mass: 379.18600419
• SMILES: Nc1ccc(cc1)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C23H23F2N3/c24-19-5-1-17(2-6-19)23(18-3-7-20(25)8-4-18)28-15-13-27(14-16-28)22-11-9-21(26)10-12-22/h1-12,23H,13-16,26H2
• InChIKey: WZRFRMWIFXULOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}aniline
• IUPAC Traditional name: 4-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}aniline
• Synonyms: 4-(4-(Bis(4-fluorophenyl)methyl)piperazin-1-yl)aniline; 4-{4-[Bis(4-fluorophenyl)methyl]-piperazin-1-yl}phenylamine

Database IDs

• CAS Number: 914349-65-8
• MDL Number: MFCD06797796
• PubChem SID: 162032228
• PubChem CID: 45036867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0542617
• LogD (pH = 7.4): 4.7439017
• Log P: 4.8936005
• Molar Refractivity: 110.5653 cm^3
• Polarizability: 41.092075 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%