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

• ChemBase ID: 66483
• Molecular Formular: C24H25F2N3
• Molecular Mass: 393.4722064
• Monoisotopic Mass: 393.20165426
• SMILES: Nc1ccc(cc1)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: Nc1ccc(cc1)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C24H25F2N3/c25-21-7-3-19(4-8-21)24(20-5-9-22(26)10-6-20)29-15-13-28(14-16-29)17-18-1-11-23(27)12-2-18/h1-12,24H,13-17,27H2
• InChIKey: MCHJHYOGYPFAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914349-63-6
• MDL Number: MFCD06797792
• PubChem SID: 162032221
• PubChem CID: 45036865

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2284074
• LogD (pH = 7.4): 4.001771
• Log P: 4.7269535
• Molar Refractivity: 114.6794 cm^3
• Polarizability: 43.318893 Å^3
• Polar Surface Area: 32.5 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%