1-bromo-1,4-dichlorobutane

C4H7BrCl2 — CID 19839145

IUPAC1-bromo-1,4-dichlorobutane
SMILESClCCCC(Cl)Br
InChIInChI=1S/C4H7BrCl2/c5-4(7)2-1-3-6/h4H,1-3H2
InChIKeyXTKUVKNAKDTWFU-UHFFFAOYSA-N
MW205.91 g/mol
LogP2.97
Rot. Bonds3

About 1-bromo-1,4-dichlorobutane

1-bromo-1,4-dichlorobutane (PubChem CID 19839145) has the molecular formula C4H7BrCl2 and a molecular weight of 205.91 g/mol. Its IUPAC name is 1-bromo-1,4-dichlorobutane.

Molecular Properties

Compound Name1-bromo-1,4-dichlorobutane
PubChem CID19839145
Molecular FormulaC4H7BrCl2
Molecular Weight205.91 g/mol
Exact Mass203.91
IUPAC Name1-bromo-1,4-dichlorobutane
SMILESClCCCC(Cl)Br
InChIInChI=1S/C4H7BrCl2/c5-4(7)2-1-3-6/h4H,1-3H2
InChIKeyXTKUVKNAKDTWFU-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.91
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-1,4-dichlorobutane 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-bromo-1,4-dichlorobutane?
The IUPAC name of 1-bromo-1,4-dichlorobutane (CID 19839145) is 1-bromo-1,4-dichlorobutane.
What is the SMILES notation for 1-bromo-1,4-dichlorobutane?
The canonical SMILES for 1-bromo-1,4-dichlorobutane is ClCCCC(Cl)Br.
What is the InChIKey of 1-bromo-1,4-dichlorobutane?
The InChIKey is XTKUVKNAKDTWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrCl2/c5-4(7)2-1-3-6/h4H,1-3H2.
What are the key properties of 1-bromo-1,4-dichlorobutane?
1-bromo-1,4-dichlorobutane has a molecular weight of 205.91 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,4-dichlorobutane is sourced from PubChem (CID 19839145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).