4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione

C14H11F3N4O2 — CID 54462525

IUPAC4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n(CCc2ncc[nH]2)c1=O
InChIInChI=1S/C14H11F3N4O2/c15-14(16,17)8-1-2-10-9(7-8)20-12(22)13(23)21(10)6-3-11-18-4-5-19-11/h1-2,4-5,7H,3,6H2,(H,18,19)(H,20,22)
InChIKeyXCPFBOMFLBXPSX-UHFFFAOYSA-N
MW324.26 g/mol
LogP1.67
Rot. Bonds3

About 4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione

4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (PubChem CID 54462525) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
PubChem CID54462525
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n(CCc2ncc[nH]2)c1=O
InChIInChI=1S/C14H11F3N4O2/c15-14(16,17)8-1-2-10-9(7-8)20-12(22)13(23)21(10)6-3-11-18-4-5-19-11/h1-2,4-5,7H,3,6H2,(H,18,19)(H,20,22)
InChIKeyXCPFBOMFLBXPSX-UHFFFAOYSA-N
XLogP1.67
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (CID 54462525) is 4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is O=c1[nH]c2cc(C(F)(F)F)ccc2n(CCc2ncc[nH]2)c1=O.
What is the InChIKey of 4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The InChIKey is XCPFBOMFLBXPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c15-14(16,17)8-1-2-10-9(7-8)20-12(22)13(23)21(10)6-3-11-18-4-5-19-11/h1-2,4-5,7H,3,6H2,(H,18,19)(H,20,22).
What are the key properties of 4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 324.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-imidazol-2-yl)ethyl]-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 54462525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).