2,5-dichloro-1,4,4-trifluoroocta-2,6-diene

C8H9Cl2F3 — CID 57321708

IUPAC2,5-dichloro-1,4,4-trifluoroocta-2,6-diene
SMILESCC=CC(Cl)C(F)(F)C=C(Cl)CF
InChIInChI=1S/C8H9Cl2F3/c1-2-3-7(10)8(12,13)4-6(9)5-11/h2-4,7H,5H2,1H3
InChIKeyJNQCWIIXRZGPNT-UHFFFAOYSA-N
MW233.06 g/mol
LogP3.90
Rot. Bonds4

About 2,5-dichloro-1,4,4-trifluoroocta-2,6-diene

2,5-dichloro-1,4,4-trifluoroocta-2,6-diene (PubChem CID 57321708) has the molecular formula C8H9Cl2F3 and a molecular weight of 233.06 g/mol. Its IUPAC name is 2,5-dichloro-1,4,4-trifluoroocta-2,6-diene.

Molecular Properties

Compound Name2,5-dichloro-1,4,4-trifluoroocta-2,6-diene
PubChem CID57321708
Molecular FormulaC8H9Cl2F3
Molecular Weight233.06 g/mol
Exact Mass232.00
IUPAC Name2,5-dichloro-1,4,4-trifluoroocta-2,6-diene
SMILESCC=CC(Cl)C(F)(F)C=C(Cl)CF
InChIInChI=1S/C8H9Cl2F3/c1-2-3-7(10)8(12,13)4-6(9)5-11/h2-4,7H,5H2,1H3
InChIKeyJNQCWIIXRZGPNT-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 53.90
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'}

Analyze 2,5-dichloro-1,4,4-trifluoroocta-2,6-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 2,5-dichloro-1,4,4-trifluoroocta-2,6-diene?
The IUPAC name of 2,5-dichloro-1,4,4-trifluoroocta-2,6-diene (CID 57321708) is 2,5-dichloro-1,4,4-trifluoroocta-2,6-diene.
What is the SMILES notation for 2,5-dichloro-1,4,4-trifluoroocta-2,6-diene?
The canonical SMILES for 2,5-dichloro-1,4,4-trifluoroocta-2,6-diene is CC=CC(Cl)C(F)(F)C=C(Cl)CF.
What is the InChIKey of 2,5-dichloro-1,4,4-trifluoroocta-2,6-diene?
The InChIKey is JNQCWIIXRZGPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2F3/c1-2-3-7(10)8(12,13)4-6(9)5-11/h2-4,7H,5H2,1H3.
What are the key properties of 2,5-dichloro-1,4,4-trifluoroocta-2,6-diene?
2,5-dichloro-1,4,4-trifluoroocta-2,6-diene has a molecular weight of 233.06 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-1,4,4-trifluoroocta-2,6-diene is sourced from PubChem (CID 57321708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).