2,4-dichloro-2-(trichloromethyl)butanenitrile

C5H4Cl5N — CID 139961943

IUPAC2,4-dichloro-2-(trichloromethyl)butanenitrile
SMILESN#CC(Cl)(CCCl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl5N/c6-2-1-4(7,3-11)5(8,9)10/h1-2H2
InChIKeyKXHSNCXQXPBBMT-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.49
Rot. Bonds2

About 2,4-dichloro-2-(trichloromethyl)butanenitrile

2,4-dichloro-2-(trichloromethyl)butanenitrile (PubChem CID 139961943) has the molecular formula C5H4Cl5N and a molecular weight of 255.36 g/mol. Its IUPAC name is 2,4-dichloro-2-(trichloromethyl)butanenitrile.

Molecular Properties

Compound Name2,4-dichloro-2-(trichloromethyl)butanenitrile
PubChem CID139961943
Molecular FormulaC5H4Cl5N
Molecular Weight255.36 g/mol
Exact Mass252.88
IUPAC Name2,4-dichloro-2-(trichloromethyl)butanenitrile
SMILESN#CC(Cl)(CCCl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl5N/c6-2-1-4(7,3-11)5(8,9)10/h1-2H2
InChIKeyKXHSNCXQXPBBMT-UHFFFAOYSA-N
XLogP3.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-2-(trichloromethyl)butanenitrile 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 2,4-dichloro-2-(trichloromethyl)butanenitrile?
The IUPAC name of 2,4-dichloro-2-(trichloromethyl)butanenitrile (CID 139961943) is 2,4-dichloro-2-(trichloromethyl)butanenitrile.
What is the SMILES notation for 2,4-dichloro-2-(trichloromethyl)butanenitrile?
The canonical SMILES for 2,4-dichloro-2-(trichloromethyl)butanenitrile is N#CC(Cl)(CCCl)C(Cl)(Cl)Cl.
What is the InChIKey of 2,4-dichloro-2-(trichloromethyl)butanenitrile?
The InChIKey is KXHSNCXQXPBBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl5N/c6-2-1-4(7,3-11)5(8,9)10/h1-2H2.
What are the key properties of 2,4-dichloro-2-(trichloromethyl)butanenitrile?
2,4-dichloro-2-(trichloromethyl)butanenitrile has a molecular weight of 255.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-2-(trichloromethyl)butanenitrile is sourced from PubChem (CID 139961943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).