5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene

C8H9BrF2 — CID 70008445

IUPAC5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene
SMILESFC1C=CC=CC1(F)CCBr
InChIInChI=1S/C8H9BrF2/c9-6-5-8(11)4-2-1-3-7(8)10/h1-4,7H,5-6H2
InChIKeyGNDJHVOTQKOGRF-UHFFFAOYSA-N
MW223.06 g/mol
LogP2.94
Rot. Bonds2

About 5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene

5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene (PubChem CID 70008445) has the molecular formula C8H9BrF2 and a molecular weight of 223.06 g/mol. Its IUPAC name is 5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene
PubChem CID70008445
Molecular FormulaC8H9BrF2
Molecular Weight223.06 g/mol
Exact Mass221.99
IUPAC Name5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene
SMILESFC1C=CC=CC1(F)CCBr
InChIInChI=1S/C8H9BrF2/c9-6-5-8(11)4-2-1-3-7(8)10/h1-4,7H,5-6H2
InChIKeyGNDJHVOTQKOGRF-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene?
The IUPAC name of 5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene (CID 70008445) is 5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene?
The canonical SMILES for 5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene is FC1C=CC=CC1(F)CCBr.
What is the InChIKey of 5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene?
The InChIKey is GNDJHVOTQKOGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2/c9-6-5-8(11)4-2-1-3-7(8)10/h1-4,7H,5-6H2.
What are the key properties of 5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene?
5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene has a molecular weight of 223.06 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-5,6-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 70008445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).