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

• ChemBase ID: 66471
• Molecular Formular: C24H24F2N2O
• Molecular Mass: 394.4569664
• Monoisotopic Mass: 394.18566984
• SMILES: C(O)c1ccc(cc1)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: OCc1ccc(cc1)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C24H24F2N2O/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/h1-12,24,29H,13-17H2
• InChIKey: PHLQLSLUCRCQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914349-62-5
• MDL Number: MFCD06797787
• PubChem SID: 162032209
• PubChem CID: 45036864

CALCULATED PROPERTIES

• Acid pKa: 15.143572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.566172
• LogD (pH = 7.4): 4.8419313
• Log P: 4.955177
• Molar Refractivity: 112.6808 cm^3
• Polarizability: 42.409195 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+%