2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone

C9H15F3N2O3S — CID 95753426

IUPAC2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O3S/c1-18(16,17)7-6-13-2-4-14(5-3-13)8(15)9(10,11)12/h2-7H2,1H3
InChIKeyADAKFZAHDYDEFD-UHFFFAOYSA-N
MW288.29 g/mol
LogP-0.26
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone

2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone (PubChem CID 95753426) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
PubChem CID95753426
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O3S/c1-18(16,17)7-6-13-2-4-14(5-3-13)8(15)9(10,11)12/h2-7H2,1H3
InChIKeyADAKFZAHDYDEFD-UHFFFAOYSA-N
XLogP-0.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone (CID 95753426) is 2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone is CS(=O)(=O)CCN1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The InChIKey is ADAKFZAHDYDEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-18(16,17)7-6-13-2-4-14(5-3-13)8(15)9(10,11)12/h2-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone has a molecular weight of 288.29 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 95753426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).