5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene

C7H7Br2F — CID 67334594

IUPAC5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene
SMILESFC1=CC=CC(Br)(CBr)C1
InChIInChI=1S/C7H7Br2F/c8-5-7(9)3-1-2-6(10)4-7/h1-3H,4-5H2
InChIKeyISPMENGQGXFXSH-UHFFFAOYSA-N
MW269.94 g/mol
LogP3.33
Rot. Bonds1

About 5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene

5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene (PubChem CID 67334594) has the molecular formula C7H7Br2F and a molecular weight of 269.94 g/mol. Its IUPAC name is 5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene
PubChem CID67334594
Molecular FormulaC7H7Br2F
Molecular Weight269.94 g/mol
Exact Mass267.89
IUPAC Name5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene
SMILESFC1=CC=CC(Br)(CBr)C1
InChIInChI=1S/C7H7Br2F/c8-5-7(9)3-1-2-6(10)4-7/h1-3H,4-5H2
InChIKeyISPMENGQGXFXSH-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.94
LogP ≤ 53.33
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 5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene (CID 67334594) is 5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene is FC1=CC=CC(Br)(CBr)C1.
What is the InChIKey of 5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene?
The InChIKey is ISPMENGQGXFXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br2F/c8-5-7(9)3-1-2-6(10)4-7/h1-3H,4-5H2.
What are the key properties of 5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene?
5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene has a molecular weight of 269.94 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-(bromomethyl)-1-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 67334594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).