1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine

C11H20F3N3S — CID 82759852

IUPAC1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine
SMILESCSC1CNCC1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3S/c1-18-10-7-15-6-9(10)17-4-2-16(3-5-17)8-11(12,13)14/h9-10,15H,2-8H2,1H3
InChIKeyOZDMICOBPLHGSP-UHFFFAOYSA-N
MW283.36 g/mol
LogP0.87
Rot. Bonds3

About 1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine

1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 82759852) has the molecular formula C11H20F3N3S and a molecular weight of 283.36 g/mol. Its IUPAC name is 1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID82759852
Molecular FormulaC11H20F3N3S
Molecular Weight283.36 g/mol
Exact Mass283.13
IUPAC Name1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine
SMILESCSC1CNCC1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3S/c1-18-10-7-15-6-9(10)17-4-2-16(3-5-17)8-11(12,13)14/h9-10,15H,2-8H2,1H3
InChIKeyOZDMICOBPLHGSP-UHFFFAOYSA-N
XLogP0.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine (CID 82759852) is 1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine is CSC1CNCC1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is OZDMICOBPLHGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3S/c1-18-10-7-15-6-9(10)17-4-2-16(3-5-17)8-11(12,13)14/h9-10,15H,2-8H2,1H3.
What are the key properties of 1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine?
1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 283.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylpyrrolidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 82759852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).