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

C9H10Br2F2 — CID 91487238

IUPAC6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene
SMILESFC1=C(F)C(CCBr)C(CBr)C=C1
InChIInChI=1S/C9H10Br2F2/c10-4-3-7-6(5-11)1-2-8(12)9(7)13/h1-2,6-7H,3-5H2
InChIKeyNWAADBAVDKJMLI-UHFFFAOYSA-N
MW315.98 g/mol
LogP4.12
Rot. Bonds3

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

6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene (PubChem CID 91487238) has the molecular formula C9H10Br2F2 and a molecular weight of 315.98 g/mol. Its IUPAC name is 6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene
PubChem CID91487238
Molecular FormulaC9H10Br2F2
Molecular Weight315.98 g/mol
Exact Mass313.91
IUPAC Name6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene
SMILESFC1=C(F)C(CCBr)C(CBr)C=C1
InChIInChI=1S/C9H10Br2F2/c10-4-3-7-6(5-11)1-2-8(12)9(7)13/h1-2,6-7H,3-5H2
InChIKeyNWAADBAVDKJMLI-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.98
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene?
The IUPAC name of 6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene (CID 91487238) is 6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene?
The canonical SMILES for 6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene is FC1=C(F)C(CCBr)C(CBr)C=C1.
What is the InChIKey of 6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene?
The InChIKey is NWAADBAVDKJMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2F2/c10-4-3-7-6(5-11)1-2-8(12)9(7)13/h1-2,6-7H,3-5H2.
What are the key properties of 6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene?
6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene has a molecular weight of 315.98 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethyl)-5-(bromomethyl)-1,2-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 91487238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).