1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

C8H3BrF6O — CID 85223808

IUPAC1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)C2(Br)C=CC1O2
InChIInChI=1S/C8H3BrF6O/c9-6-2-1-3(16-6)4(7(10,11)12)5(6)8(13,14)15/h1-3H
InChIKeyBPKODAAKQAGIPQ-UHFFFAOYSA-N
MW309.00 g/mol
LogP3.47
Rot. Bonds

About 1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 85223808) has the molecular formula C8H3BrF6O and a molecular weight of 309.00 g/mol. Its IUPAC name is 1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
PubChem CID85223808
Molecular FormulaC8H3BrF6O
Molecular Weight309.00 g/mol
Exact Mass307.93
IUPAC Name1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)C2(Br)C=CC1O2
InChIInChI=1S/C8H3BrF6O/c9-6-2-1-3(16-6)4(7(10,11)12)5(6)8(13,14)15/h1-3H
InChIKeyBPKODAAKQAGIPQ-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.00
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (CID 85223808) is 1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is FC(F)(F)C1=C(C(F)(F)F)C2(Br)C=CC1O2.
What is the InChIKey of 1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is BPKODAAKQAGIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF6O/c9-6-2-1-3(16-6)4(7(10,11)12)5(6)8(13,14)15/h1-3H.
What are the key properties of 1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 309.00 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 85223808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).