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

• ChemBase ID: 66458
• Molecular Formular: C24H22F2N2O
• Molecular Mass: 392.4410864
• Monoisotopic Mass: 392.17001977
• SMILES: C(=O)c1ccc(cc1)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: O=Cc1ccc(cc1)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C24H22F2N2O/c25-21-7-3-19(4-8-21)24(20-5-9-22(26)10-6-20)28-15-13-27(14-16-28)23-11-1-18(17-29)2-12-23/h1-12,17,24H,13-16H2
• InChIKey: HSHAONIIJLIMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914349-58-9
• MDL Number: MFCD06797779
• PubChem SID: 162032196
• PubChem CID: 45036858

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.762166
• LogD (pH = 7.4): 5.4151907
• Log P: 5.4350286
• Molar Refractivity: 112.4489 cm^3
• Polarizability: 41.847965 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%