[7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone

C14H6F4N2O3 — CID 54612701

IUPAC[7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)c1nc2cc(F)ccc2[n+]([O-])c1C(F)(F)F
InChIInChI=1S/C14H6F4N2O3/c15-7-3-4-9-8(6-7)19-11(12(21)10-2-1-5-23-10)13(20(9)22)14(16,17)18/h1-6H
InChIKeyZOYGABOUBNFVHT-UHFFFAOYSA-N
MW326.21 g/mol
LogP2.85
Rot. Bonds2

About [7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone

[7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone (PubChem CID 54612701) has the molecular formula C14H6F4N2O3 and a molecular weight of 326.21 g/mol. Its IUPAC name is [7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone
PubChem CID54612701
Molecular FormulaC14H6F4N2O3
Molecular Weight326.21 g/mol
Exact Mass326.03
IUPAC Name[7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)c1nc2cc(F)ccc2[n+]([O-])c1C(F)(F)F
InChIInChI=1S/C14H6F4N2O3/c15-7-3-4-9-8(6-7)19-11(12(21)10-2-1-5-23-10)13(20(9)22)14(16,17)18/h1-6H
InChIKeyZOYGABOUBNFVHT-UHFFFAOYSA-N
XLogP2.85
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone (CID 54612701) is [7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone is O=C(c1ccco1)c1nc2cc(F)ccc2[n+]([O-])c1C(F)(F)F.
What is the InChIKey of [7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone?
The InChIKey is ZOYGABOUBNFVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F4N2O3/c15-7-3-4-9-8(6-7)19-11(12(21)10-2-1-5-23-10)13(20(9)22)14(16,17)18/h1-6H.
What are the key properties of [7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone?
[7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone has a molecular weight of 326.21 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 54612701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).