1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene

C6H3F3O — CID 45090429

IUPAC1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESFC1=C(F)C2(F)OC2C=C1
InChIInChI=1S/C6H3F3O/c7-3-1-2-4-6(9,10-4)5(3)8/h1-2,4H
InChIKeyCCCYQAPBKWGDMN-UHFFFAOYSA-N
MW148.08 g/mol
LogP1.77
Rot. Bonds

About 1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene

1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 45090429) has the molecular formula C6H3F3O and a molecular weight of 148.08 g/mol. Its IUPAC name is 1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID45090429
Molecular FormulaC6H3F3O
Molecular Weight148.08 g/mol
Exact Mass148.01
IUPAC Name1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESFC1=C(F)C2(F)OC2C=C1
InChIInChI=1S/C6H3F3O/c7-3-1-2-4-6(9,10-4)5(3)8/h1-2,4H
InChIKeyCCCYQAPBKWGDMN-UHFFFAOYSA-N
XLogP1.77
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.08
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 45090429) is 1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene is FC1=C(F)C2(F)OC2C=C1.
What is the InChIKey of 1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is CCCYQAPBKWGDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3O/c7-3-1-2-4-6(9,10-4)5(3)8/h1-2,4H.
What are the key properties of 1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 148.08 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 45090429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).