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Flupentixol Impurity 14

CAT: 1299-RM-F121614-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-F121614-01Size:10 mg
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CAS Number
53772-82-0
Synonyms
(Z) -2- (4- (3- (2- (trifluoromethyl) -9H-thioxanthen-9-ylidene) propyl) piperazin-1-yl) ethan-1-ol
Molecular Formula
C23H25F3N2OS
Molecular Weight
434.52
Target Alternative Name
Flupentixol

Chemical Information

Flupentixol

Cis-flupenthixol is a flupenthixol in which the double bond adopts a cis-configuration. It has a role as a dopaminergic antagonist. It is a conjugate base of a cis-flupenthixol(2+).

CAS Number53772-82-0
PubChem CID5281881
IUPAC Name2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
Molecular FormulaC23H25F3N2OS
Molecular Weight434.5
XLogP4.5
Topological Polar Surface Area52
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity591
SMILES
C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO
InChI
InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-
InChIKey
NJMYODHXAKYRHW-DVZOWYKESA-N
Chemical Structure
2D Structure
2D structure of Flupentixol
CAS: 53772-82-0
CID: 5281881
Formula: C23H25F3N2OS
MW: 434.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.5
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass434.16396908
Monoisotopic Mass434.16396908
Topological Polar Surface Area52 Ų
Heavy Atom Count30
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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