2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile

C12H8ClF4N3 — CID 106295026

IUPAC2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2CC(F)(F)C(F)F
InChIInChI=1S/C12H8ClF4N3/c13-4-9-19-10-7(5-18)2-1-3-8(10)20(9)6-12(16,17)11(14)15/h1-3,11H,4,6H2
InChIKeyZMLZAPFBUUCTML-UHFFFAOYSA-N
MW305.66 g/mol
LogP3.55
Rot. Bonds4

About 2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile (PubChem CID 106295026) has the molecular formula C12H8ClF4N3 and a molecular weight of 305.66 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile
PubChem CID106295026
Molecular FormulaC12H8ClF4N3
Molecular Weight305.66 g/mol
Exact Mass305.03
IUPAC Name2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2CC(F)(F)C(F)F
InChIInChI=1S/C12H8ClF4N3/c13-4-9-19-10-7(5-18)2-1-3-8(10)20(9)6-12(16,17)11(14)15/h1-3,11H,4,6H2
InChIKeyZMLZAPFBUUCTML-UHFFFAOYSA-N
XLogP3.55
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.66
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-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

2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
CID 104719537
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-[(3-fluorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719254
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-(pyridazin-3-ylmethyl)benzimidazole-4-carbonitrile
CID 106897010
2-(chloromethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104719790
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile
CID 104719319

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile (CID 106295026) is 2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCl)n2CC(F)(F)C(F)F.
What is the InChIKey of 2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile?
The InChIKey is ZMLZAPFBUUCTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3/c13-4-9-19-10-7(5-18)2-1-3-8(10)20(9)6-12(16,17)11(14)15/h1-3,11H,4,6H2.
What are the key properties of 2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile has a molecular weight of 305.66 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 106295026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).