2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene

C12H17Cl2F — CID 123307948

IUPAC2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene
SMILESCC(Cl)=CC(C)C(C)=CC=C(Cl)C(C)F
InChIInChI=1S/C12H17Cl2F/c1-8(9(2)7-10(3)13)5-6-12(14)11(4)15/h5-7,9,11H,1-4H3
InChIKeyGELYIQKVYPOSJG-UHFFFAOYSA-N
MW251.17 g/mol
LogP5.19
Rot. Bonds4

About 2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene

2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene (PubChem CID 123307948) has the molecular formula C12H17Cl2F and a molecular weight of 251.17 g/mol. Its IUPAC name is 2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene.

Molecular Properties

Compound Name2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene
PubChem CID123307948
Molecular FormulaC12H17Cl2F
Molecular Weight251.17 g/mol
Exact Mass250.07
IUPAC Name2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene
SMILESCC(Cl)=CC(C)C(C)=CC=C(Cl)C(C)F
InChIInChI=1S/C12H17Cl2F/c1-8(9(2)7-10(3)13)5-6-12(14)11(4)15/h5-7,9,11H,1-4H3
InChIKeyGELYIQKVYPOSJG-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.17
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene 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 2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene?
The IUPAC name of 2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene (CID 123307948) is 2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene.
What is the SMILES notation for 2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene?
The canonical SMILES for 2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene is CC(Cl)=CC(C)C(C)=CC=C(Cl)C(C)F.
What is the InChIKey of 2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene?
The InChIKey is GELYIQKVYPOSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2F/c1-8(9(2)7-10(3)13)5-6-12(14)11(4)15/h5-7,9,11H,1-4H3.
What are the key properties of 2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene?
2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene has a molecular weight of 251.17 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dichloro-9-fluoro-4,5-dimethyldeca-2,5,7-triene is sourced from PubChem (CID 123307948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).