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

C23H24BrF3N2S — CID 5053540

IUPAC1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine
SMILESFC(F)(F)c1ccc2c(c1)C(=CCCN1CCN(CCBr)CC1)c1ccccc1S2
InChIInChI=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
InChIKeyMJXDOOJJFLVYCF-UHFFFAOYSA-N
MW497.42 g/mol
LogP6.00
Rot. Bonds5

About 1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine

1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine (PubChem CID 5053540) has the molecular formula C23H24BrF3N2S and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine
PubChem CID5053540
Molecular FormulaC23H24BrF3N2S
Molecular Weight497.42 g/mol
Exact Mass496.08
IUPAC Name1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine
SMILESFC(F)(F)c1ccc2c(c1)C(=CCCN1CCN(CCBr)CC1)c1ccccc1S2
InChIInChI=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
InChIKeyMJXDOOJJFLVYCF-UHFFFAOYSA-N
XLogP6.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229299
2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229298
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
CID 17012
4-chlorobenzoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol;hydrochloride
CID 69286362
2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride
CID 139081764
2-[4-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 157309570
2-[4-[(3E)-3-(2-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 20839001
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
CID 67461195
2-[4-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
CID 154573268
(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
CID 6445192
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 6446672
10-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)phenothiazine
CID 6431810

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine (CID 5053540) is 1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine is FC(F)(F)c1ccc2c(c1)C(=CCCN1CCN(CCBr)CC1)c1ccccc1S2.
What is the InChIKey of 1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine?
The InChIKey is MJXDOOJJFLVYCF-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine?
1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine has a molecular weight of 497.42 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine is sourced from PubChem (CID 5053540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).