tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate

C14H12ClF3N2O2 — CID 86717731

IUPACtert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1
InChIInChI=1S/C14H12ClF3N2O2/c1-13(2,3)22-12(21)7-4-5-8-9(6-7)20-11(15)10(19-8)14(16,17)18/h4-6H,1-3H3
InChIKeyDOYSOTWMIXVSLK-UHFFFAOYSA-N
MW332.71 g/mol
LogP4.26
Rot. Bonds1

About tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate

tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate (PubChem CID 86717731) has the molecular formula C14H12ClF3N2O2 and a molecular weight of 332.71 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate
PubChem CID86717731
Molecular FormulaC14H12ClF3N2O2
Molecular Weight332.71 g/mol
Exact Mass332.05
IUPAC Nametert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1
InChIInChI=1S/C14H12ClF3N2O2/c1-13(2,3)22-12(21)7-4-5-8-9(6-7)20-11(15)10(19-8)14(16,17)18/h4-6H,1-3H3
InChIKeyDOYSOTWMIXVSLK-UHFFFAOYSA-N
XLogP4.26
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate?
The IUPAC name of tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate (CID 86717731) is tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(C(F)(F)F)c(Cl)nc2c1.
What is the InChIKey of tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate?
The InChIKey is DOYSOTWMIXVSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2/c1-13(2,3)22-12(21)7-4-5-8-9(6-7)20-11(15)10(19-8)14(16,17)18/h4-6H,1-3H3.
What are the key properties of tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate?
tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate has a molecular weight of 332.71 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-(trifluoromethyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 86717731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).