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

C8H5F7O — CID 141311883

IUPAC1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1C2C=CC(F)(O2)C1C(F)(F)F
InChIInChI=1S/C8H5F7O/c9-6-2-1-3(16-6)4(7(10,11)12)5(6)8(13,14)15/h1-5H
InChIKeyVPDNBJZKYSHYII-UHFFFAOYSA-N
MW250.11 g/mol
LogP2.98
Rot. Bonds

About 1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 141311883) has the molecular formula C8H5F7O and a molecular weight of 250.11 g/mol. Its IUPAC name is 1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID141311883
Molecular FormulaC8H5F7O
Molecular Weight250.11 g/mol
Exact Mass250.02
IUPAC Name1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1C2C=CC(F)(O2)C1C(F)(F)F
InChIInChI=1S/C8H5F7O/c9-6-2-1-3(16-6)4(7(10,11)12)5(6)8(13,14)15/h1-5H
InChIKeyVPDNBJZKYSHYII-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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 1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 141311883) is 1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is FC(F)(F)C1C2C=CC(F)(O2)C1C(F)(F)F.
What is the InChIKey of 1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is VPDNBJZKYSHYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F7O/c9-6-2-1-3(16-6)4(7(10,11)12)5(6)8(13,14)15/h1-5H.
What are the key properties of 1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 250.11 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 141311883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).