1-bromo-2-(chloromethyl)butane

C5H10BrCl — CID 21436506

IUPAC1-bromo-2-(chloromethyl)butane
SMILESCCC(CCl)CBr
InChIInChI=1S/C5H10BrCl/c1-2-5(3-6)4-7/h5H,2-4H2,1H3
InChIKeyCLKQSFUXJOIFAC-UHFFFAOYSA-N
MW185.49 g/mol
LogP2.65
Rot. Bonds3

About 1-bromo-2-(chloromethyl)butane

1-bromo-2-(chloromethyl)butane (PubChem CID 21436506) has the molecular formula C5H10BrCl and a molecular weight of 185.49 g/mol. Its IUPAC name is 1-bromo-2-(chloromethyl)butane.

Molecular Properties

Compound Name1-bromo-2-(chloromethyl)butane
PubChem CID21436506
Molecular FormulaC5H10BrCl
Molecular Weight185.49 g/mol
Exact Mass183.97
IUPAC Name1-bromo-2-(chloromethyl)butane
SMILESCCC(CCl)CBr
InChIInChI=1S/C5H10BrCl/c1-2-5(3-6)4-7/h5H,2-4H2,1H3
InChIKeyCLKQSFUXJOIFAC-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-2-(chloromethyl)butane 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-2-(chloromethyl)butane?
The IUPAC name of 1-bromo-2-(chloromethyl)butane (CID 21436506) is 1-bromo-2-(chloromethyl)butane.
What is the SMILES notation for 1-bromo-2-(chloromethyl)butane?
The canonical SMILES for 1-bromo-2-(chloromethyl)butane is CCC(CCl)CBr.
What is the InChIKey of 1-bromo-2-(chloromethyl)butane?
The InChIKey is CLKQSFUXJOIFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrCl/c1-2-5(3-6)4-7/h5H,2-4H2,1H3.
What are the key properties of 1-bromo-2-(chloromethyl)butane?
1-bromo-2-(chloromethyl)butane has a molecular weight of 185.49 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(chloromethyl)butane is sourced from PubChem (CID 21436506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).