3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile

C11H8Cl3N3 — CID 82144926

IUPAC3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile
SMILESN#CCCn1c(C(Cl)(Cl)Cl)nc2ccccc21
InChIInChI=1S/C11H8Cl3N3/c12-11(13,14)10-16-8-4-1-2-5-9(8)17(10)7-3-6-15/h1-2,4-5H,3,7H2
InChIKeyJXFHKGDJENYOPA-UHFFFAOYSA-N
MW288.56 g/mol
LogP3.78
Rot. Bonds2

About 3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile

3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile (PubChem CID 82144926) has the molecular formula C11H8Cl3N3 and a molecular weight of 288.56 g/mol. Its IUPAC name is 3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile
PubChem CID82144926
Molecular FormulaC11H8Cl3N3
Molecular Weight288.56 g/mol
Exact Mass286.98
IUPAC Name3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile
SMILESN#CCCn1c(C(Cl)(Cl)Cl)nc2ccccc21
InChIInChI=1S/C11H8Cl3N3/c12-11(13,14)10-16-8-4-1-2-5-9(8)17(10)7-3-6-15/h1-2,4-5H,3,7H2
InChIKeyJXFHKGDJENYOPA-UHFFFAOYSA-N
XLogP3.78
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-propylbenzimidazol-1-yl)propanenitrile
CID 15259068
3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile
CID 94747257
3-[2-(3-chlorophenyl)benzimidazol-1-yl]propanenitrile
CID 82144803
3-[2-(1-pyrrolidin-1-ylethyl)benzimidazol-1-yl]propanenitrile
CID 82311578
3-(2-nonylbenzimidazol-1-yl)propanenitrile
CID 3414189
2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate
CID 171983807
4-(2-methylbenzimidazol-1-yl)butanenitrile
CID 24690449
3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile
CID 82144754
4-(2-phenylbenzimidazol-1-yl)butanenitrile
CID 82150408
3-(benzotriazol-2-yl)propanenitrile
CID 11355758
N-[(1R)-1-[1-(2-cyanoethyl)benzimidazol-2-yl]ethyl]acetamide
CID 39948802
3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile
CID 170856786

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile (CID 82144926) is 3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile is N#CCCn1c(C(Cl)(Cl)Cl)nc2ccccc21.
What is the InChIKey of 3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile?
The InChIKey is JXFHKGDJENYOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3N3/c12-11(13,14)10-16-8-4-1-2-5-9(8)17(10)7-3-6-15/h1-2,4-5H,3,7H2.
What are the key properties of 3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile?
3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile has a molecular weight of 288.56 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 82144926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).