3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene

C6H6F2O — CID 67217225

IUPAC3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene
SMILESFC1(F)OC2C=CC1C2
InChIInChI=1S/C6H6F2O/c7-6(8)4-1-2-5(3-4)9-6/h1-2,4-5H,3H2
InChIKeyVNRGUQKGXDBGJU-UHFFFAOYSA-N
MW132.11 g/mol
LogP1.55
Rot. Bonds

About 3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene

3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene (PubChem CID 67217225) has the molecular formula C6H6F2O and a molecular weight of 132.11 g/mol. Its IUPAC name is 3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene
PubChem CID67217225
Molecular FormulaC6H6F2O
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Name3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene
SMILESFC1(F)OC2C=CC1C2
InChIInChI=1S/C6H6F2O/c7-6(8)4-1-2-5(3-4)9-6/h1-2,4-5H,3H2
InChIKeyVNRGUQKGXDBGJU-UHFFFAOYSA-N
XLogP1.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 51.55
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 3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene (CID 67217225) is 3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene is FC1(F)OC2C=CC1C2.
What is the InChIKey of 3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene?
The InChIKey is VNRGUQKGXDBGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O/c7-6(8)4-1-2-5(3-4)9-6/h1-2,4-5H,3H2.
What are the key properties of 3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene?
3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene has a molecular weight of 132.11 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-oxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 67217225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).