1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C8H9F3N2O4S — CID 55230884

IUPAC1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C8H9F3N2O4S/c1-4(6(14)8(9,10)11)7-12-5(13-17-7)3-18(2,15)16/h4H,3H2,1-2H3
InChIKeyOANPELVJUUYFTL-UHFFFAOYSA-N
MW286.23 g/mol
LogP0.85
Rot. Bonds4

About 1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one

1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 55230884) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID55230884
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C8H9F3N2O4S/c1-4(6(14)8(9,10)11)7-12-5(13-17-7)3-18(2,15)16/h4H,3H2,1-2H3
InChIKeyOANPELVJUUYFTL-UHFFFAOYSA-N
XLogP0.85
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 55230884) is 1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(C(=O)C(F)(F)F)c1nc(CS(C)(=O)=O)no1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is OANPELVJUUYFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c1-4(6(14)8(9,10)11)7-12-5(13-17-7)3-18(2,15)16/h4H,3H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 286.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 55230884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).