1,1,1-trichloro-4-iodobutane

C4H6Cl3I — CID 54308813

IUPAC1,1,1-trichloro-4-iodobutane
SMILESClC(Cl)(Cl)CCCI
InChIInChI=1S/C4H6Cl3I/c5-4(6,7)2-1-3-8/h1-3H2
InChIKeySJKXSLCPYHGJCM-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.57
Rot. Bonds2

About 1,1,1-trichloro-4-iodobutane

1,1,1-trichloro-4-iodobutane (PubChem CID 54308813) has the molecular formula C4H6Cl3I and a molecular weight of 287.36 g/mol. Its IUPAC name is 1,1,1-trichloro-4-iodobutane.

Molecular Properties

Compound Name1,1,1-trichloro-4-iodobutane
PubChem CID54308813
Molecular FormulaC4H6Cl3I
Molecular Weight287.36 g/mol
Exact Mass285.86
IUPAC Name1,1,1-trichloro-4-iodobutane
SMILESClC(Cl)(Cl)CCCI
InChIInChI=1S/C4H6Cl3I/c5-4(6,7)2-1-3-8/h1-3H2
InChIKeySJKXSLCPYHGJCM-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.57
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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Related Compounds

1,1,1-Trichloro-5-iodopentane
CID 86189887
1,1,1-Trichloro-3-iodobutane
CID 71430091
1,1,1,2,2-Pentachloro-3-iodobutane
CID 91009400
1,1,1-Trichloro-6-iodohexane
CID 138596662
1,1-Dichloro-1-iodopentane
CID 175223668
1,1,1-Trichloro-3-iodopropane
CID 137958531

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-4-iodobutane?
The IUPAC name of 1,1,1-trichloro-4-iodobutane (CID 54308813) is 1,1,1-trichloro-4-iodobutane.
What is the SMILES notation for 1,1,1-trichloro-4-iodobutane?
The canonical SMILES for 1,1,1-trichloro-4-iodobutane is ClC(Cl)(Cl)CCCI.
What is the InChIKey of 1,1,1-trichloro-4-iodobutane?
The InChIKey is SJKXSLCPYHGJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl3I/c5-4(6,7)2-1-3-8/h1-3H2.
What are the key properties of 1,1,1-trichloro-4-iodobutane?
1,1,1-trichloro-4-iodobutane has a molecular weight of 287.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4-iodobutane is sourced from PubChem (CID 54308813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).