ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate

C13H9F5N2O3 — CID 71143405

IUPACethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate
SMILESCCOC(=O)C(F)(F)c1cnc2cc(OC(F)(F)F)ccc2n1
InChIInChI=1S/C13H9F5N2O3/c1-2-22-11(21)12(14,15)10-6-19-9-5-7(23-13(16,17)18)3-4-8(9)20-10/h3-6H,2H2,1H3
InChIKeyXNBYJDHYSRCKJO-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.18
Rot. Bonds4

About ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate

ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate (PubChem CID 71143405) has the molecular formula C13H9F5N2O3 and a molecular weight of 336.22 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate
PubChem CID71143405
Molecular FormulaC13H9F5N2O3
Molecular Weight336.22 g/mol
Exact Mass336.05
IUPAC Nameethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate
SMILESCCOC(=O)C(F)(F)c1cnc2cc(OC(F)(F)F)ccc2n1
InChIInChI=1S/C13H9F5N2O3/c1-2-22-11(21)12(14,15)10-6-19-9-5-7(23-13(16,17)18)3-4-8(9)20-10/h3-6H,2H2,1H3
InChIKeyXNBYJDHYSRCKJO-UHFFFAOYSA-N
XLogP3.18
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate (CID 71143405) is ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate is CCOC(=O)C(F)(F)c1cnc2cc(OC(F)(F)F)ccc2n1.
What is the InChIKey of ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate?
The InChIKey is XNBYJDHYSRCKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N2O3/c1-2-22-11(21)12(14,15)10-6-19-9-5-7(23-13(16,17)18)3-4-8(9)20-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate?
ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate has a molecular weight of 336.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate is sourced from PubChem (CID 71143405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).