2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

C23H25F3N2OS — CID 17012

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IUPAC2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=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
InChIKeyNJMYODHXAKYRHW-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.60
Rot. Bonds5

About 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol (PubChem CID 17012) has the molecular formula C23H25F3N2OS and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
PubChem CID17012
Molecular FormulaC23H25F3N2OS
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC Name2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=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
InChIKeyNJMYODHXAKYRHW-UHFFFAOYSA-N
XLogP4.60
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chlorobenzoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol;hydrochloride
CID 69286362
1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine
CID 5053540
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-[(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
2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride
CID 139081764
(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
bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol
CID 13295999

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol (CID 17012) is 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol is OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The InChIKey is NJMYODHXAKYRHW-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol has a molecular weight of 434.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 17012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).