5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene

C8H9Br2F — CID 174889722

IUPAC5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene
SMILESFC1=CCC(CBr)(CBr)C=C1
InChIInChI=1S/C8H9Br2F/c9-5-8(6-10)3-1-7(11)2-4-8/h1-3H,4-6H2
InChIKeyISTUTQPTMZWYRI-UHFFFAOYSA-N
MW283.97 g/mol
LogP3.58
Rot. Bonds2

About 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene

5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene (PubChem CID 174889722) has the molecular formula C8H9Br2F and a molecular weight of 283.97 g/mol. Its IUPAC name is 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene
PubChem CID174889722
Molecular FormulaC8H9Br2F
Molecular Weight283.97 g/mol
Exact Mass281.91
IUPAC Name5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene
SMILESFC1=CCC(CBr)(CBr)C=C1
InChIInChI=1S/C8H9Br2F/c9-5-8(6-10)3-1-7(11)2-4-8/h1-3H,4-6H2
InChIKeyISTUTQPTMZWYRI-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.97
LogP ≤ 53.58
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 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene?
The IUPAC name of 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene (CID 174889722) is 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene is FC1=CCC(CBr)(CBr)C=C1.
What is the InChIKey of 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene?
The InChIKey is ISTUTQPTMZWYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2F/c9-5-8(6-10)3-1-7(11)2-4-8/h1-3H,4-6H2.
What are the key properties of 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene?
5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene has a molecular weight of 283.97 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 174889722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).