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

C23H26F3N3S — CID 130229299

IUPAC2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
SMILESNCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H26F3N3S/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-10-28-12-14-29(11-9-27)15-13-28/h1-2,4-8,16H,3,9-15,27H2
InChIKeyWJELZZLNHYCTMO-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.57
Rot. Bonds5

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

2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine (PubChem CID 130229299) has the molecular formula C23H26F3N3S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
PubChem CID130229299
Molecular FormulaC23H26F3N3S
Molecular Weight433.54 g/mol
Exact Mass433.18
IUPAC Name2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
SMILESNCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H26F3N3S/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-10-28-12-14-29(11-9-27)15-13-28/h1-2,4-8,16H,3,9-15,27H2
InChIKeyWJELZZLNHYCTMO-UHFFFAOYSA-N
XLogP4.57
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.57
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

2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229298
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]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-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
CID 67461195
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-[(3E)-3-[10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
CID 154573268
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 6446672
(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
CID 6445192
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine (CID 130229299) is 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine is NCCN1CCN(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]ethanamine?
The InChIKey is WJELZZLNHYCTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3S/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-10-28-12-14-29(11-9-27)15-13-28/h1-2,4-8,16H,3,9-15,27H2.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine?
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine has a molecular weight of 433.54 g/mol, XLogP of 4.57, 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]ethanamine is sourced from PubChem (CID 130229299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).