1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one

C18H12F6N2O2 — CID 87527205

IUPAC1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one
SMILESCn1c(=O)c(C(F)(F)F)nc2cc(-c3cccc(OCC(F)(F)F)c3)ccc21
InChIInChI=1S/C18H12F6N2O2/c1-26-14-6-5-11(8-13(14)25-15(16(26)27)18(22,23)24)10-3-2-4-12(7-10)28-9-17(19,20)21/h2-8H,9H2,1H3
InChIKeyWSEDNADGPOADMK-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.56
Rot. Bonds3

About 1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one

1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one (PubChem CID 87527205) has the molecular formula C18H12F6N2O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one.

Molecular Properties

Compound Name1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one
PubChem CID87527205
Molecular FormulaC18H12F6N2O2
Molecular Weight402.29 g/mol
Exact Mass402.08
IUPAC Name1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one
SMILESCn1c(=O)c(C(F)(F)F)nc2cc(-c3cccc(OCC(F)(F)F)c3)ccc21
InChIInChI=1S/C18H12F6N2O2/c1-26-14-6-5-11(8-13(14)25-15(16(26)27)18(22,23)24)10-3-2-4-12(7-10)28-9-17(19,20)21/h2-8H,9H2,1H3
InChIKeyWSEDNADGPOADMK-UHFFFAOYSA-N
XLogP4.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one?
The IUPAC name of 1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one (CID 87527205) is 1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one.
What is the SMILES notation for 1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one?
The canonical SMILES for 1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one is Cn1c(=O)c(C(F)(F)F)nc2cc(-c3cccc(OCC(F)(F)F)c3)ccc21.
What is the InChIKey of 1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one?
The InChIKey is WSEDNADGPOADMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O2/c1-26-14-6-5-11(8-13(14)25-15(16(26)27)18(22,23)24)10-3-2-4-12(7-10)28-9-17(19,20)21/h2-8H,9H2,1H3.
What are the key properties of 1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one?
1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one has a molecular weight of 402.29 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one is sourced from PubChem (CID 87527205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).