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

C6H9F3N2OS — CID 144646918

IUPAC2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone
SMILESO=C(N1CCN(S)CC1)C(F)(F)F
InChIInChI=1S/C6H9F3N2OS/c7-6(8,9)5(12)10-1-3-11(13)4-2-10/h13H,1-4H2
InChIKeyMCXUVYZJSACNPL-UHFFFAOYSA-N
MW214.21 g/mol
LogP0.54
Rot. Bonds

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

2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone (PubChem CID 144646918) has the molecular formula C6H9F3N2OS and a molecular weight of 214.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone
PubChem CID144646918
Molecular FormulaC6H9F3N2OS
Molecular Weight214.21 g/mol
Exact Mass214.04
IUPAC Name2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone
SMILESO=C(N1CCN(S)CC1)C(F)(F)F
InChIInChI=1S/C6H9F3N2OS/c7-6(8,9)5(12)10-1-3-11(13)4-2-10/h13H,1-4H2
InChIKeyMCXUVYZJSACNPL-UHFFFAOYSA-N
XLogP0.54
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4,4-difluoropiperidin-1-yl)-2,2,2-trifluoroethanone
CID 45081156
3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567619
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108932472
3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567622
1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
CID 4552138
1-[4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110364785
phosphoric acid;bis(2,2,2-trifluoro-1-morpholin-4-ylethanone)
CID 118496995
2,2,2-trifluoro-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 10330779
N-methyl-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetamide
CID 62729157
1-(4-ethynylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 126598063
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
2,2,2-trifluoro-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344018

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone (CID 144646918) is 2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone is O=C(N1CCN(S)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone?
The InChIKey is MCXUVYZJSACNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2OS/c7-6(8,9)5(12)10-1-3-11(13)4-2-10/h13H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone?
2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone has a molecular weight of 214.21 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone is sourced from PubChem (CID 144646918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).