2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone

C7H11F3N2OS — CID 134250228

IUPAC2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone
SMILESCSN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H11F3N2OS/c1-14-12-4-2-11(3-5-12)6(13)7(8,9)10/h2-5H2,1H3
InChIKeyHOEYRCKRJYBMLL-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.97
Rot. Bonds1

About 2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone

2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone (PubChem CID 134250228) has the molecular formula C7H11F3N2OS and a molecular weight of 228.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone
PubChem CID134250228
Molecular FormulaC7H11F3N2OS
Molecular Weight228.24 g/mol
Exact Mass228.05
IUPAC Name2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone
SMILESCSN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H11F3N2OS/c1-14-12-4-2-11(3-5-12)6(13)7(8,9)10/h2-5H2,1H3
InChIKeyHOEYRCKRJYBMLL-UHFFFAOYSA-N
XLogP0.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone (CID 134250228) is 2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone is CSN1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone?
The InChIKey is HOEYRCKRJYBMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2OS/c1-14-12-4-2-11(3-5-12)6(13)7(8,9)10/h2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone?
2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone has a molecular weight of 228.24 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methylsulfanylpiperazin-1-yl)ethanone is sourced from PubChem (CID 134250228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).