7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene

C8H6BrF3 — CID 162578692

IUPAC7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene
SMILESFC(F)(F)C1=CC2C(Br)C2C=C1
InChIInChI=1S/C8H6BrF3/c9-7-5-2-1-4(3-6(5)7)8(10,11)12/h1-3,5-7H
InChIKeyLBRJWISXQCXTND-UHFFFAOYSA-N
MW239.03 g/mol
LogP3.05
Rot. Bonds

About 7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene

7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene (PubChem CID 162578692) has the molecular formula C8H6BrF3 and a molecular weight of 239.03 g/mol. Its IUPAC name is 7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene
PubChem CID162578692
Molecular FormulaC8H6BrF3
Molecular Weight239.03 g/mol
Exact Mass237.96
IUPAC Name7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene
SMILESFC(F)(F)C1=CC2C(Br)C2C=C1
InChIInChI=1S/C8H6BrF3/c9-7-5-2-1-4(3-6(5)7)8(10,11)12/h1-3,5-7H
InChIKeyLBRJWISXQCXTND-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene (CID 162578692) is 7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene is FC(F)(F)C1=CC2C(Br)C2C=C1.
What is the InChIKey of 7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is LBRJWISXQCXTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3/c9-7-5-2-1-4(3-6(5)7)8(10,11)12/h1-3,5-7H.
What are the key properties of 7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene?
7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 239.03 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(trifluoromethyl)bicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 162578692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).