6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene

C8H9BrF2 — CID 18767237

IUPAC6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene
SMILESFC1=CCC=CC1(F)CCBr
InChIInChI=1S/C8H9BrF2/c9-6-5-8(11)4-2-1-3-7(8)10/h2-4H,1,5-6H2
InChIKeyPLXPAEFEJDEABS-UHFFFAOYSA-N
MW223.06 g/mol
LogP3.29
Rot. Bonds2

About 6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene

6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene (PubChem CID 18767237) has the molecular formula C8H9BrF2 and a molecular weight of 223.06 g/mol. Its IUPAC name is 6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene
PubChem CID18767237
Molecular FormulaC8H9BrF2
Molecular Weight223.06 g/mol
Exact Mass221.99
IUPAC Name6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene
SMILESFC1=CCC=CC1(F)CCBr
InChIInChI=1S/C8H9BrF2/c9-6-5-8(11)4-2-1-3-7(8)10/h2-4H,1,5-6H2
InChIKeyPLXPAEFEJDEABS-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.06
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene?
The IUPAC name of 6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene (CID 18767237) is 6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene.
What is the SMILES notation for 6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene?
The canonical SMILES for 6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene is FC1=CCC=CC1(F)CCBr.
What is the InChIKey of 6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene?
The InChIKey is PLXPAEFEJDEABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2/c9-6-5-8(11)4-2-1-3-7(8)10/h2-4H,1,5-6H2.
What are the key properties of 6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene?
6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene has a molecular weight of 223.06 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethyl)-1,6-difluorocyclohexa-1,4-diene is sourced from PubChem (CID 18767237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).