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

C14H13BFNO2 — CID 140767779

IUPAC1-(8-fluoro-6-methyl-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(C)[n+]21
InChIInChI=1S/C14H13BFNO2/c1-10-6-5-8-13-12-7-3-4-9-14(12)19-15(16,11(2)18)17(10)13/h3-9H,1-2H3
InChIKeyJYBPYEVJXOMQOA-UHFFFAOYSA-N
MW257.07 g/mol
LogP2.23
Rot. Bonds1

About 1-(8-fluoro-6-methyl-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-6-methyl-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 140767779) has the molecular formula C14H13BFNO2 and a molecular weight of 257.07 g/mol. Its IUPAC name is 1-(8-fluoro-6-methyl-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-6-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone
PubChem CID140767779
Molecular FormulaC14H13BFNO2
Molecular Weight257.07 g/mol
Exact Mass257.10
IUPAC Name1-(8-fluoro-6-methyl-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(C)[n+]21
InChIInChI=1S/C14H13BFNO2/c1-10-6-5-8-13-12-7-3-4-9-14(12)19-15(16,11(2)18)17(10)13/h3-9H,1-2H3
InChIKeyJYBPYEVJXOMQOA-UHFFFAOYSA-N
XLogP2.23
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-6-methyl-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-6-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)ethanone (CID 140767779) is 1-(8-fluoro-6-methyl-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-6-methyl-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-6-methyl-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(C)[n+]21.
What is the InChIKey of 1-(8-fluoro-6-methyl-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 JYBPYEVJXOMQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BFNO2/c1-10-6-5-8-13-12-7-3-4-9-14(12)19-15(16,11(2)18)17(10)13/h3-9H,1-2H3.
What are the key properties of 1-(8-fluoro-6-methyl-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-6-methyl-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 257.07 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-6-methyl-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 140767779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).