5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

C8H5F7O — CID 85177373

IUPAC5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1C2C=CC(O2)C1(F)C(F)(F)F
InChIInChI=1S/C8H5F7O/c9-6(8(13,14)15)4-2-1-3(16-4)5(6)7(10,11)12/h1-5H
InChIKeyAVGYWBXLVJDBDQ-UHFFFAOYSA-N
MW250.11 g/mol
LogP2.77
Rot. Bonds

About 5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 85177373) has the molecular formula C8H5F7O and a molecular weight of 250.11 g/mol. Its IUPAC name is 5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID85177373
Molecular FormulaC8H5F7O
Molecular Weight250.11 g/mol
Exact Mass250.02
IUPAC Name5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1C2C=CC(O2)C1(F)C(F)(F)F
InChIInChI=1S/C8H5F7O/c9-6(8(13,14)15)4-2-1-3(16-4)5(6)7(10,11)12/h1-5H
InChIKeyAVGYWBXLVJDBDQ-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 52.77
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 5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 85177373) is 5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is FC(F)(F)C1C2C=CC(O2)C1(F)C(F)(F)F.
What is the InChIKey of 5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is AVGYWBXLVJDBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F7O/c9-6(8(13,14)15)4-2-1-3(16-4)5(6)7(10,11)12/h1-5H.
What are the key properties of 5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 250.11 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 85177373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).