3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]

C16H17BFNO — CID 59008740

IUPAC3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
SMILESC[N+]1(C)Cc2ccccc2[B-]12OCc1cc(F)ccc12
InChIInChI=1S/C16H17BFNO/c1-19(2)10-12-5-3-4-6-15(12)17(19)16-8-7-14(18)9-13(16)11-20-17/h3-9H,10-11H2,1-2H3
InChIKeyLTSXBYXUWGWUEJ-UHFFFAOYSA-N
MW269.13 g/mol
LogP1.50
Rot. Bonds

About 3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]

3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] (PubChem CID 59008740) has the molecular formula C16H17BFNO and a molecular weight of 269.13 g/mol. Its IUPAC name is 3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene].

Molecular Properties

Compound Name3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
PubChem CID59008740
Molecular FormulaC16H17BFNO
Molecular Weight269.13 g/mol
Exact Mass269.14
IUPAC Name3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
SMILESC[N+]1(C)Cc2ccccc2[B-]12OCc1cc(F)ccc12
InChIInChI=1S/C16H17BFNO/c1-19(2)10-12-5-3-4-6-15(12)17(19)16-8-7-14(18)9-13(16)11-20-17/h3-9H,10-11H2,1-2H3
InChIKeyLTSXBYXUWGWUEJ-UHFFFAOYSA-N
XLogP1.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
The IUPAC name of 3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] (CID 59008740) is 3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene].
What is the SMILES notation for 3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
The canonical SMILES for 3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] is C[N+]1(C)Cc2ccccc2[B-]12OCc1cc(F)ccc12.
What is the InChIKey of 3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
The InChIKey is LTSXBYXUWGWUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BFNO/c1-19(2)10-12-5-3-4-6-15(12)17(19)16-8-7-14(18)9-13(16)11-20-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]?
3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] has a molecular weight of 269.13 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-fluoro-8,8-dimethylspiro[8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-7,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene] is sourced from PubChem (CID 59008740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).