1-(2-bromoethyl)-4-{3-[(9E)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazine

• ChemBase ID: 169208
• Molecular Formular: C23H24BrF3N2S
• Molecular Mass: 497.4142696
• Monoisotopic Mass: 496.07956644
• SMILES: c1cccc2c1/C(=C\CCN1CCN(CC1)CCBr)/c1c(S2)ccc(c1)C(F)(F)F
• Canonical SMILES: BrCCN1CCN(CC1)CC/C=C/1\c2ccccc2Sc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C23H24BrF3N2S/c24-9-11-29-14-12-28(13-15-29)10-3-5-18-19-4-1-2-6-21(19)30-22-8-7-17(16-20(18)22)23(25,26)27/h1-2,4-8,16H,3,9-15H2/b18-5+
• InChIKey: MJXDOOJJFLVYCF-BLLMUTORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4-{3-[(9E)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazine
• IUPAC Traditional name: 1-(2-bromoethyl)-4-{3-[(9E)-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl}piperazine
• Synonyms: trans-(E)-Flupentixol Bromide, Dihydrobromide

Database IDs

• PubChem SID: 162263340
• PubChem CID: 45039290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.101339
• LogD (pH = 7.4): 5.714324
• Log P: 6.036875
• Molar Refractivity: 134.2037 cm^3
• Polarizability: 46.407215 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethylformamide; Ethanol; Methanol
• Apperance: Off-White Solid
• Melting Point: 195-197°C

DETAILS

Toronto Research Chemicals - F597960

A derivative of Flupentixol.