1-(3-chlorohexyl)-4-iodobenzene

C12H16ClI — CID 65477934

IUPAC1-(3-chlorohexyl)-4-iodobenzene
SMILESCCCC(Cl)CCc1ccc(I)cc1
InChIInChI=1S/C12H16ClI/c1-2-3-11(13)7-4-10-5-8-12(14)9-6-10/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyPCRCZMNATQIYHK-UHFFFAOYSA-N
MW322.62 g/mol
LogP4.63
Rot. Bonds5

About 1-(3-chlorohexyl)-4-iodobenzene

1-(3-chlorohexyl)-4-iodobenzene (PubChem CID 65477934) has the molecular formula C12H16ClI and a molecular weight of 322.62 g/mol. Its IUPAC name is 1-(3-chlorohexyl)-4-iodobenzene.

Molecular Properties

Compound Name1-(3-chlorohexyl)-4-iodobenzene
PubChem CID65477934
Molecular FormulaC12H16ClI
Molecular Weight322.62 g/mol
Exact Mass322.00
IUPAC Name1-(3-chlorohexyl)-4-iodobenzene
SMILESCCCC(Cl)CCc1ccc(I)cc1
InChIInChI=1S/C12H16ClI/c1-2-3-11(13)7-4-10-5-8-12(14)9-6-10/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyPCRCZMNATQIYHK-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3-chlorohexyl)-4-iodobenzene 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 1-(3-chlorohexyl)-4-iodobenzene?
The IUPAC name of 1-(3-chlorohexyl)-4-iodobenzene (CID 65477934) is 1-(3-chlorohexyl)-4-iodobenzene.
What is the SMILES notation for 1-(3-chlorohexyl)-4-iodobenzene?
The canonical SMILES for 1-(3-chlorohexyl)-4-iodobenzene is CCCC(Cl)CCc1ccc(I)cc1.
What is the InChIKey of 1-(3-chlorohexyl)-4-iodobenzene?
The InChIKey is PCRCZMNATQIYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClI/c1-2-3-11(13)7-4-10-5-8-12(14)9-6-10/h5-6,8-9,11H,2-4,7H2,1H3.
What are the key properties of 1-(3-chlorohexyl)-4-iodobenzene?
1-(3-chlorohexyl)-4-iodobenzene has a molecular weight of 322.62 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorohexyl)-4-iodobenzene is sourced from PubChem (CID 65477934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).