4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C13H12F2O — CID 134967185

IUPAC4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESC=CCC1CC2OC1c1cc(F)c(F)cc12
InChIInChI=1S/C13H12F2O/c1-2-3-7-4-12-8-5-10(14)11(15)6-9(8)13(7)16-12/h2,5-7,12-13H,1,3-4H2
InChIKeyOZUWFXNFWZEUHF-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.67
Rot. Bonds2

About 4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 134967185) has the molecular formula C13H12F2O and a molecular weight of 222.23 g/mol. Its IUPAC name is 4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID134967185
Molecular FormulaC13H12F2O
Molecular Weight222.23 g/mol
Exact Mass222.09
IUPAC Name4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESC=CCC1CC2OC1c1cc(F)c(F)cc12
InChIInChI=1S/C13H12F2O/c1-2-3-7-4-12-8-5-10(14)11(15)6-9(8)13(7)16-12/h2,5-7,12-13H,1,3-4H2
InChIKeyOZUWFXNFWZEUHF-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 134967185) is 4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is C=CCC1CC2OC1c1cc(F)c(F)cc12.
What is the InChIKey of 4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is OZUWFXNFWZEUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O/c1-2-3-7-4-12-8-5-10(14)11(15)6-9(8)13(7)16-12/h2,5-7,12-13H,1,3-4H2.
What are the key properties of 4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 222.23 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 134967185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).