1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid

C8H13F3N2O2S — CID 116616950

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1CCSC(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)16-4-3-13-2-1-12-5-6(13)7(14)15/h6,12H,1-5H2,(H,14,15)
InChIKeyGYDWPAUOZIXEPM-UHFFFAOYSA-N
MW258.26 g/mol
LogP0.60
Rot. Bonds4

About 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid

1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid (PubChem CID 116616950) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid
PubChem CID116616950
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1CCSC(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)16-4-3-13-2-1-12-5-6(13)7(14)15/h6,12H,1-5H2,(H,14,15)
InChIKeyGYDWPAUOZIXEPM-UHFFFAOYSA-N
XLogP0.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid (CID 116616950) is 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid is O=C(O)C1CNCCN1CCSC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid?
The InChIKey is GYDWPAUOZIXEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c9-8(10,11)16-4-3-13-2-1-12-5-6(13)7(14)15/h6,12H,1-5H2,(H,14,15).
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid?
1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid has a molecular weight of 258.26 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 116616950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).