1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone

C13H11BFNO2 — CID 140767771

IUPAC1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone
SMILESCC(=O)[B-]1(F)Oc2ccccc2-c2cccc[n+]21
InChIInChI=1S/C13H11BFNO2/c1-10(17)14(15)16-9-5-4-7-12(16)11-6-2-3-8-13(11)18-14/h2-9H,1H3
InChIKeyHURXTWVGQYKBJU-UHFFFAOYSA-N
MW243.05 g/mol
LogP1.92
Rot. Bonds1

About 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone

1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone (PubChem CID 140767771) has the molecular formula C13H11BFNO2 and a molecular weight of 243.05 g/mol. Its IUPAC name is 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone.

Molecular Properties

Compound Name1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone
PubChem CID140767771
Molecular FormulaC13H11BFNO2
Molecular Weight243.05 g/mol
Exact Mass243.09
IUPAC Name1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone
SMILESCC(=O)[B-]1(F)Oc2ccccc2-c2cccc[n+]21
InChIInChI=1S/C13H11BFNO2/c1-10(17)14(15)16-9-5-4-7-12(16)11-6-2-3-8-13(11)18-14/h2-9H,1H3
InChIKeyHURXTWVGQYKBJU-UHFFFAOYSA-N
XLogP1.92
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone?
The IUPAC name of 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone (CID 140767771) is 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone.
What is the SMILES notation for 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone?
The canonical SMILES for 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone is CC(=O)[B-]1(F)Oc2ccccc2-c2cccc[n+]21.
What is the InChIKey of 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone?
The InChIKey is HURXTWVGQYKBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BFNO2/c1-10(17)14(15)16-9-5-4-7-12(16)11-6-2-3-8-13(11)18-14/h2-9H,1H3.
What are the key properties of 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone?
1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone has a molecular weight of 243.05 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone is sourced from PubChem (CID 140767771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).