2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene

C8H6BrF3 — CID 23268643

IUPAC2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=C(Br)C2C=CC1C2
InChIInChI=1S/C8H6BrF3/c9-7-5-2-1-4(3-5)6(7)8(10,11)12/h1-2,4-5H,3H2
InChIKeyZMNVUYBLLSQFEX-UHFFFAOYSA-N
MW239.03 g/mol
LogP3.40
Rot. Bonds

About 2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene

2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 23268643) has the molecular formula C8H6BrF3 and a molecular weight of 239.03 g/mol. Its IUPAC name is 2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID23268643
Molecular FormulaC8H6BrF3
Molecular Weight239.03 g/mol
Exact Mass237.96
IUPAC Name2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=C(Br)C2C=CC1C2
InChIInChI=1S/C8H6BrF3/c9-7-5-2-1-4(3-5)6(7)8(10,11)12/h1-2,4-5H,3H2
InChIKeyZMNVUYBLLSQFEX-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.03
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene (CID 23268643) is 2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene is FC(F)(F)C1=C(Br)C2C=CC1C2.
What is the InChIKey of 2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is ZMNVUYBLLSQFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3/c9-7-5-2-1-4(3-5)6(7)8(10,11)12/h1-2,4-5H,3H2.
What are the key properties of 2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene?
2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 239.03 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 23268643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).