(2-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}phenyl)methanol

• ChemBase ID: 66470
• Molecular Formular: C24H24F2N2O
• Molecular Mass: 394.4569664
• Monoisotopic Mass: 394.18566984
• SMILES: C(O)c1c(cccc1)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: OCc1ccccc1N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C24H24F2N2O/c25-21-9-5-18(6-10-21)24(19-7-11-22(26)12-8-19)28-15-13-27(14-16-28)23-4-2-1-3-20(23)17-29/h1-12,24,29H,13-17H2
• InChIKey: JSFGZPUFCTXDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}phenyl)methanol
• IUPAC Traditional name: (2-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}phenyl)methanol
• Synonyms: (2-(4-(Bis(4-fluorophenyl)methyl)piperazin-1-yl)phenyl)methanol; (2-{4-[Bis(4-fluorophenyl)methyl]-piperazin-1-yl}phenyl)methanol; (2-{4-[Bis(4-fluorophenyl)Methyl]piperazin-1-yl}phenyl)Methanol

Database IDs

• CAS Number: 914349-61-4
• MDL Number: MFCD06797786
• PubChem SID: 162032208
• PubChem CID: 45036863

CALCULATED PROPERTIES

• Acid pKa: 14.966599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6223776
• LogD (pH = 7.4): 4.854818
• Log P: 4.955177
• Molar Refractivity: 112.6808 cm^3
• Polarizability: 42.409557 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%