5-bromo-1-fluorocyclohexa-1,3-diene

C6H6BrF — CID 18696359

IUPAC5-bromo-1-fluorocyclohexa-1,3-diene
SMILESFC1=CC=CC(Br)C1
InChIInChI=1S/C6H6BrF/c7-5-2-1-3-6(8)4-5/h1-3,5H,4H2
InChIKeyIRPYYDQBTZBVDF-UHFFFAOYSA-N
MW177.02 g/mol
LogP2.56
Rot. Bonds

About 5-bromo-1-fluorocyclohexa-1,3-diene

5-bromo-1-fluorocyclohexa-1,3-diene (PubChem CID 18696359) has the molecular formula C6H6BrF and a molecular weight of 177.02 g/mol. Its IUPAC name is 5-bromo-1-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-1-fluorocyclohexa-1,3-diene
PubChem CID18696359
Molecular FormulaC6H6BrF
Molecular Weight177.02 g/mol
Exact Mass175.96
IUPAC Name5-bromo-1-fluorocyclohexa-1,3-diene
SMILESFC1=CC=CC(Br)C1
InChIInChI=1S/C6H6BrF/c7-5-2-1-3-6(8)4-5/h1-3,5H,4H2
InChIKeyIRPYYDQBTZBVDF-UHFFFAOYSA-N
XLogP2.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.02
LogP ≤ 52.56
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-1-fluorocyclohexa-1,3-diene?
The IUPAC name of 5-bromo-1-fluorocyclohexa-1,3-diene (CID 18696359) is 5-bromo-1-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-1-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-1-fluorocyclohexa-1,3-diene is FC1=CC=CC(Br)C1.
What is the InChIKey of 5-bromo-1-fluorocyclohexa-1,3-diene?
The InChIKey is IRPYYDQBTZBVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF/c7-5-2-1-3-6(8)4-5/h1-3,5H,4H2.
What are the key properties of 5-bromo-1-fluorocyclohexa-1,3-diene?
5-bromo-1-fluorocyclohexa-1,3-diene has a molecular weight of 177.02 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 18696359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).