2-bromo-4,4,4-trichlorobutanenitrile

C4H3BrCl3N — CID 23262266

IUPAC2-bromo-4,4,4-trichlorobutanenitrile
SMILESN#CC(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H3BrCl3N/c5-3(2-9)1-4(6,7)8/h3H,1H2
InChIKeyHZKAVQWQBHYUEU-UHFFFAOYSA-N
MW251.34 g/mol
LogP3.03
Rot. Bonds1

About 2-bromo-4,4,4-trichlorobutanenitrile

2-bromo-4,4,4-trichlorobutanenitrile (PubChem CID 23262266) has the molecular formula C4H3BrCl3N and a molecular weight of 251.34 g/mol. Its IUPAC name is 2-bromo-4,4,4-trichlorobutanenitrile.

Molecular Properties

Compound Name2-bromo-4,4,4-trichlorobutanenitrile
PubChem CID23262266
Molecular FormulaC4H3BrCl3N
Molecular Weight251.34 g/mol
Exact Mass248.85
IUPAC Name2-bromo-4,4,4-trichlorobutanenitrile
SMILESN#CC(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H3BrCl3N/c5-3(2-9)1-4(6,7)8/h3H,1H2
InChIKeyHZKAVQWQBHYUEU-UHFFFAOYSA-N
XLogP3.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-4,4,4-trichlorobutanenitrile 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 2-bromo-4,4,4-trichlorobutanenitrile?
The IUPAC name of 2-bromo-4,4,4-trichlorobutanenitrile (CID 23262266) is 2-bromo-4,4,4-trichlorobutanenitrile.
What is the SMILES notation for 2-bromo-4,4,4-trichlorobutanenitrile?
The canonical SMILES for 2-bromo-4,4,4-trichlorobutanenitrile is N#CC(Br)CC(Cl)(Cl)Cl.
What is the InChIKey of 2-bromo-4,4,4-trichlorobutanenitrile?
The InChIKey is HZKAVQWQBHYUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrCl3N/c5-3(2-9)1-4(6,7)8/h3H,1H2.
What are the key properties of 2-bromo-4,4,4-trichlorobutanenitrile?
2-bromo-4,4,4-trichlorobutanenitrile has a molecular weight of 251.34 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,4,4-trichlorobutanenitrile is sourced from PubChem (CID 23262266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).