3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one

C11H11F3N2O3S — CID 82008674

IUPAC3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one
SMILESCC1(C(F)(F)F)Nc2cccc(S(C)(=O)=O)c2NC1=O
InChIInChI=1S/C11H11F3N2O3S/c1-10(11(12,13)14)9(17)15-8-6(16-10)4-3-5-7(8)20(2,18)19/h3-5,16H,1-2H3,(H,15,17)
InChIKeyDZTMWDJLJCLDSO-UHFFFAOYSA-N
MW308.28 g/mol
LogP1.78
Rot. Bonds1

About 3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one

3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one (PubChem CID 82008674) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one
PubChem CID82008674
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one
SMILESCC1(C(F)(F)F)Nc2cccc(S(C)(=O)=O)c2NC1=O
InChIInChI=1S/C11H11F3N2O3S/c1-10(11(12,13)14)9(17)15-8-6(16-10)4-3-5-7(8)20(2,18)19/h3-5,16H,1-2H3,(H,15,17)
InChIKeyDZTMWDJLJCLDSO-UHFFFAOYSA-N
XLogP1.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one?
The IUPAC name of 3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one (CID 82008674) is 3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one.
What is the SMILES notation for 3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one?
The canonical SMILES for 3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one is CC1(C(F)(F)F)Nc2cccc(S(C)(=O)=O)c2NC1=O.
What is the InChIKey of 3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one?
The InChIKey is DZTMWDJLJCLDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-10(11(12,13)14)9(17)15-8-6(16-10)4-3-5-7(8)20(2,18)19/h3-5,16H,1-2H3,(H,15,17).
What are the key properties of 3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one?
3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one has a molecular weight of 308.28 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-methylsulfonyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one is sourced from PubChem (CID 82008674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).