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

C21H21F3N2S — CID 68590842

IUPAC1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine
SMILESFC(F)(F)c1ccc2c(c1)C(=CCCN1CCNCC1)c1ccccc1S2
InChIInChI=1S/C21H21F3N2S/c22-21(23,24)15-7-8-20-18(14-15)16(17-4-1-2-6-19(17)27-20)5-3-11-26-12-9-25-10-13-26/h1-2,4-8,14,25H,3,9-13H2
InChIKeyDEOBVMMGNRUIPT-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.90
Rot. Bonds3

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

1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine (PubChem CID 68590842) has the molecular formula C21H21F3N2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine.

Molecular Properties

Compound Name1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine
PubChem CID68590842
Molecular FormulaC21H21F3N2S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine
SMILESFC(F)(F)c1ccc2c(c1)C(=CCCN1CCNCC1)c1ccccc1S2
InChIInChI=1S/C21H21F3N2S/c22-21(23,24)15-7-8-20-18(14-15)16(17-4-1-2-6-19(17)27-20)5-3-11-26-12-9-25-10-13-26/h1-2,4-8,14,25H,3,9-13H2
InChIKeyDEOBVMMGNRUIPT-UHFFFAOYSA-N
XLogP4.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine?
The IUPAC name of 1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine (CID 68590842) is 1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine.
What is the SMILES notation for 1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine?
The canonical SMILES for 1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine is FC(F)(F)c1ccc2c(c1)C(=CCCN1CCNCC1)c1ccccc1S2.
What is the InChIKey of 1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine?
The InChIKey is DEOBVMMGNRUIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2S/c22-21(23,24)15-7-8-20-18(14-15)16(17-4-1-2-6-19(17)27-20)5-3-11-26-12-9-25-10-13-26/h1-2,4-8,14,25H,3,9-13H2.
What are the key properties of 1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine?
1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine has a molecular weight of 390.47 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine is sourced from PubChem (CID 68590842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).