3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene

C10H8BFO2 — CID 155713115

IUPAC3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene
SMILESFB1OC2=c3c(cccc3=CCC2)O1
InChIInChI=1S/C10H8BFO2/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1,3-5H,2,6H2
InChIKeyRBWGGHUQUDXBFK-UHFFFAOYSA-N
MW189.98 g/mol
LogP0.73
Rot. Bonds

About 3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene

3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene (PubChem CID 155713115) has the molecular formula C10H8BFO2 and a molecular weight of 189.98 g/mol. Its IUPAC name is 3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene.

Molecular Properties

Compound Name3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene
PubChem CID155713115
Molecular FormulaC10H8BFO2
Molecular Weight189.98 g/mol
Exact Mass190.06
IUPAC Name3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene
SMILESFB1OC2=c3c(cccc3=CCC2)O1
InChIInChI=1S/C10H8BFO2/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1,3-5H,2,6H2
InChIKeyRBWGGHUQUDXBFK-UHFFFAOYSA-N
XLogP0.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.98
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene with MolForge

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Related Compounds

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3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),6,8,10,12,15,17,19,21-undecaene-8-thiol
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CID 89153592

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene?
The IUPAC name of 3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene (CID 155713115) is 3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene.
What is the SMILES notation for 3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene?
The canonical SMILES for 3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene is FB1OC2=c3c(cccc3=CCC2)O1.
What is the InChIKey of 3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene?
The InChIKey is RBWGGHUQUDXBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BFO2/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1,3-5H,2,6H2.
What are the key properties of 3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene?
3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene has a molecular weight of 189.98 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9-tetraene is sourced from PubChem (CID 155713115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).