1-[3-(trifluoromethylsulfanyl)phenyl]piperazine

C11H13F3N2S — CID 3016557

IUPAC1-[3-(trifluoromethylsulfanyl)phenyl]piperazine
SMILESFC(F)(F)Sc1cccc(N2CCNCC2)c1
InChIInChI=1S/C11H13F3N2S/c12-11(13,14)17-10-3-1-2-9(8-10)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
InChIKeyXXLTUFBJFUFWJQ-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.71
Rot. Bonds2

About 1-[3-(trifluoromethylsulfanyl)phenyl]piperazine

1-[3-(trifluoromethylsulfanyl)phenyl]piperazine (PubChem CID 3016557) has the molecular formula C11H13F3N2S and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-[3-(trifluoromethylsulfanyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[3-(trifluoromethylsulfanyl)phenyl]piperazine
PubChem CID3016557
Molecular FormulaC11H13F3N2S
Molecular Weight262.30 g/mol
Exact Mass262.08
IUPAC Name1-[3-(trifluoromethylsulfanyl)phenyl]piperazine
SMILESFC(F)(F)Sc1cccc(N2CCNCC2)c1
InChIInChI=1S/C11H13F3N2S/c12-11(13,14)17-10-3-1-2-9(8-10)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
InChIKeyXXLTUFBJFUFWJQ-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethylsulfanyl)phenyl]piperazine?
The IUPAC name of 1-[3-(trifluoromethylsulfanyl)phenyl]piperazine (CID 3016557) is 1-[3-(trifluoromethylsulfanyl)phenyl]piperazine.
What is the SMILES notation for 1-[3-(trifluoromethylsulfanyl)phenyl]piperazine?
The canonical SMILES for 1-[3-(trifluoromethylsulfanyl)phenyl]piperazine is FC(F)(F)Sc1cccc(N2CCNCC2)c1.
What is the InChIKey of 1-[3-(trifluoromethylsulfanyl)phenyl]piperazine?
The InChIKey is XXLTUFBJFUFWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2S/c12-11(13,14)17-10-3-1-2-9(8-10)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2.
What are the key properties of 1-[3-(trifluoromethylsulfanyl)phenyl]piperazine?
1-[3-(trifluoromethylsulfanyl)phenyl]piperazine has a molecular weight of 262.30 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethylsulfanyl)phenyl]piperazine is sourced from PubChem (CID 3016557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).