3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile

C11H7F3IN3 — CID 143205864

IUPAC3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile
SMILESCC(I)n1c(C(F)(F)F)nc2ccc(C#N)cc21
InChIInChI=1S/C11H7F3IN3/c1-6(15)18-9-4-7(5-16)2-3-8(9)17-10(18)11(12,13)14/h2-4,6H,1H3
InChIKeyVSEPOPIOURDSOX-UHFFFAOYSA-N
MW365.10 g/mol
LogP3.88
Rot. Bonds1

About 3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile

3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile (PubChem CID 143205864) has the molecular formula C11H7F3IN3 and a molecular weight of 365.10 g/mol. Its IUPAC name is 3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile
PubChem CID143205864
Molecular FormulaC11H7F3IN3
Molecular Weight365.10 g/mol
Exact Mass364.96
IUPAC Name3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile
SMILESCC(I)n1c(C(F)(F)F)nc2ccc(C#N)cc21
InChIInChI=1S/C11H7F3IN3/c1-6(15)18-9-4-7(5-16)2-3-8(9)17-10(18)11(12,13)14/h2-4,6H,1H3
InChIKeyVSEPOPIOURDSOX-UHFFFAOYSA-N
XLogP3.88
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.10
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(trifluoromethyl)benzimidazole-5-carbonitrile
CID 68973116
2-amino-3-[1-(4-fluorophenyl)ethyl]benzimidazole-5-carbonitrile
CID 104714906
3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile
CID 103213093
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
2-amino-3-(2-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 113444535
2-amino-3-[1-(4-bromophenyl)ethyl]benzimidazole-5-carbonitrile
CID 104714913
2-amino-3-hexan-2-ylbenzimidazole-5-carbonitrile
CID 104714994
2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile
CID 23155537
2-(5-fluoro-2-pyridinyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712447
2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
CID 104715530
2-amino-3-hexan-3-ylbenzimidazole-5-carbonitrile
CID 104714989
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265

Frequently Asked Questions

What is the IUPAC name of 3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile (CID 143205864) is 3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile is CC(I)n1c(C(F)(F)F)nc2ccc(C#N)cc21.
What is the InChIKey of 3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile?
The InChIKey is VSEPOPIOURDSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3IN3/c1-6(15)18-9-4-7(5-16)2-3-8(9)17-10(18)11(12,13)14/h2-4,6H,1H3.
What are the key properties of 3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile?
3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile has a molecular weight of 365.10 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 143205864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).