1,1,1,2,2-pentachloro-3-iodobutane

C4H4Cl5I — CID 91009400

IUPAC1,1,1,2,2-pentachloro-3-iodobutane
SMILESCC(I)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H4Cl5I/c1-2(10)3(5,6)4(7,8)9/h2H,1H3
InChIKeyHTMKIBXDNUGHRV-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.35
Rot. Bonds1

About 1,1,1,2,2-pentachloro-3-iodobutane

1,1,1,2,2-pentachloro-3-iodobutane (PubChem CID 91009400) has the molecular formula C4H4Cl5I and a molecular weight of 356.25 g/mol. Its IUPAC name is 1,1,1,2,2-pentachloro-3-iodobutane.

Molecular Properties

Compound Name1,1,1,2,2-pentachloro-3-iodobutane
PubChem CID91009400
Molecular FormulaC4H4Cl5I
Molecular Weight356.25 g/mol
Exact Mass353.78
IUPAC Name1,1,1,2,2-pentachloro-3-iodobutane
SMILESCC(I)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H4Cl5I/c1-2(10)3(5,6)4(7,8)9/h2H,1H3
InChIKeyHTMKIBXDNUGHRV-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentachloro-3-iodobutane?
The IUPAC name of 1,1,1,2,2-pentachloro-3-iodobutane (CID 91009400) is 1,1,1,2,2-pentachloro-3-iodobutane.
What is the SMILES notation for 1,1,1,2,2-pentachloro-3-iodobutane?
The canonical SMILES for 1,1,1,2,2-pentachloro-3-iodobutane is CC(I)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2,2-pentachloro-3-iodobutane?
The InChIKey is HTMKIBXDNUGHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl5I/c1-2(10)3(5,6)4(7,8)9/h2H,1H3.
What are the key properties of 1,1,1,2,2-pentachloro-3-iodobutane?
1,1,1,2,2-pentachloro-3-iodobutane has a molecular weight of 356.25 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentachloro-3-iodobutane is sourced from PubChem (CID 91009400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).