3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid

C12H8ClF3N2O2 — CID 174636647

IUPAC3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid
SMILESCCc1cc(C(F)(F)F)cc2nc(C(=O)O)c(Cl)nc12
InChIInChI=1S/C12H8ClF3N2O2/c1-2-5-3-6(12(14,15)16)4-7-8(5)18-10(13)9(17-7)11(19)20/h3-4H,2H2,1H3,(H,19,20)
InChIKeyCKMCWCBHYDZDTH-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.56
Rot. Bonds2

About 3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid

3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid (PubChem CID 174636647) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is 3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid
PubChem CID174636647
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid
SMILESCCc1cc(C(F)(F)F)cc2nc(C(=O)O)c(Cl)nc12
InChIInChI=1S/C12H8ClF3N2O2/c1-2-5-3-6(12(14,15)16)4-7-8(5)18-10(13)9(17-7)11(19)20/h3-4H,2H2,1H3,(H,19,20)
InChIKeyCKMCWCBHYDZDTH-UHFFFAOYSA-N
XLogP3.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid?
The IUPAC name of 3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid (CID 174636647) is 3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid is CCc1cc(C(F)(F)F)cc2nc(C(=O)O)c(Cl)nc12.
What is the InChIKey of 3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid?
The InChIKey is CKMCWCBHYDZDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-2-5-3-6(12(14,15)16)4-7-8(5)18-10(13)9(17-7)11(19)20/h3-4H,2H2,1H3,(H,19,20).
What are the key properties of 3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid?
3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid has a molecular weight of 304.66 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-7-(trifluoromethyl)quinoxaline-2-carboxylic acid is sourced from PubChem (CID 174636647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).