1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine

C13H17F3N2S — CID 43348691

IUPAC1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine
SMILESFC(F)(F)c1cccc(SCCN2CCNCC2)c1
InChIInChI=1S/C13H17F3N2S/c14-13(15,16)11-2-1-3-12(10-11)19-9-8-18-6-4-17-5-7-18/h1-3,10,17H,4-9H2
InChIKeyJCRDVRJFMYIMEE-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.70
Rot. Bonds4

About 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine

1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine (PubChem CID 43348691) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine.

Molecular Properties

Compound Name1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine
PubChem CID43348691
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine
SMILESFC(F)(F)c1cccc(SCCN2CCNCC2)c1
InChIInChI=1S/C13H17F3N2S/c14-13(15,16)11-2-1-3-12(10-11)19-9-8-18-6-4-17-5-7-18/h1-3,10,17H,4-9H2
InChIKeyJCRDVRJFMYIMEE-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine?
The IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine (CID 43348691) is 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine.
What is the SMILES notation for 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine?
The canonical SMILES for 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine is FC(F)(F)c1cccc(SCCN2CCNCC2)c1.
What is the InChIKey of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine?
The InChIKey is JCRDVRJFMYIMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c14-13(15,16)11-2-1-3-12(10-11)19-9-8-18-6-4-17-5-7-18/h1-3,10,17H,4-9H2.
What are the key properties of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine?
1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine has a molecular weight of 290.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine is sourced from PubChem (CID 43348691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).