1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone

C8H13F3N2OS — CID 51078870

IUPAC1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone
SMILESCN1CCN(C(=O)CSC(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2OS/c1-12-2-4-13(5-3-12)7(14)6-15-8(9,10)11/h2-6H2,1H3
InChIKeyGCBGJTUBEILJPE-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.01
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone

1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone (PubChem CID 51078870) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone
PubChem CID51078870
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone
SMILESCN1CCN(C(=O)CSC(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2OS/c1-12-2-4-13(5-3-12)7(14)6-15-8(9,10)11/h2-6H2,1H3
InChIKeyGCBGJTUBEILJPE-UHFFFAOYSA-N
XLogP1.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone (CID 51078870) is 1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone is CN1CCN(C(=O)CSC(F)(F)F)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone?
The InChIKey is GCBGJTUBEILJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c1-12-2-4-13(5-3-12)7(14)6-15-8(9,10)11/h2-6H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone?
1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone has a molecular weight of 242.27 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-(trifluoromethylsulfanyl)ethanone is sourced from PubChem (CID 51078870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).