3-chloro-1-iodobutane

C4H8ClI — CID 18551796

IUPAC3-chloro-1-iodobutane
SMILESCC(Cl)CCI
InChIInChI=1S/C4H8ClI/c1-4(5)2-3-6/h4H,2-3H2,1H3
InChIKeyFEKGDSARJXPSPX-UHFFFAOYSA-N
MW218.46 g/mol
LogP2.44
Rot. Bonds2

About 3-chloro-1-iodobutane

3-chloro-1-iodobutane (PubChem CID 18551796) has the molecular formula C4H8ClI and a molecular weight of 218.46 g/mol. Its IUPAC name is 3-chloro-1-iodobutane.

Molecular Properties

Compound Name3-chloro-1-iodobutane
PubChem CID18551796
Molecular FormulaC4H8ClI
Molecular Weight218.46 g/mol
Exact Mass217.94
IUPAC Name3-chloro-1-iodobutane
SMILESCC(Cl)CCI
InChIInChI=1S/C4H8ClI/c1-4(5)2-3-6/h4H,2-3H2,1H3
InChIKeyFEKGDSARJXPSPX-UHFFFAOYSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.46
LogP ≤ 52.44
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 3-chloro-1-iodobutane?
The IUPAC name of 3-chloro-1-iodobutane (CID 18551796) is 3-chloro-1-iodobutane.
What is the SMILES notation for 3-chloro-1-iodobutane?
The canonical SMILES for 3-chloro-1-iodobutane is CC(Cl)CCI.
What is the InChIKey of 3-chloro-1-iodobutane?
The InChIKey is FEKGDSARJXPSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClI/c1-4(5)2-3-6/h4H,2-3H2,1H3.
What are the key properties of 3-chloro-1-iodobutane?
3-chloro-1-iodobutane has a molecular weight of 218.46 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-iodobutane is sourced from PubChem (CID 18551796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).