2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole

C14H13ClF2N4 — CID 115509278

IUPAC2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESFc1cc(F)c2nc(CCCl)n(CCn3ccnc3)c2c1
InChIInChI=1S/C14H13ClF2N4/c15-2-1-13-19-14-11(17)7-10(16)8-12(14)21(13)6-5-20-4-3-18-9-20/h3-4,7-9H,1-2,5-6H2
InChIKeyKSNCHCSGOUISPZ-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.99
Rot. Bonds5

About 2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole

2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole (PubChem CID 115509278) has the molecular formula C14H13ClF2N4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
PubChem CID115509278
Molecular FormulaC14H13ClF2N4
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESFc1cc(F)c2nc(CCCl)n(CCn3ccnc3)c2c1
InChIInChI=1S/C14H13ClF2N4/c15-2-1-13-19-14-11(17)7-10(16)8-12(14)21(13)6-5-20-4-3-18-9-20/h3-4,7-9H,1-2,5-6H2
InChIKeyKSNCHCSGOUISPZ-UHFFFAOYSA-N
XLogP2.99
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole 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

5-bromo-2-(2-chloroethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 66086160
4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazol-2-amine
CID 115508709
6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
CID 115471182
2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62375839
2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
CID 115508994
2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole
CID 115509074
2-(2-chloroethyl)-1-(cyclobutylmethyl)-4,6-difluorobenzimidazole
CID 113325667
6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine
CID 79301903
2-(2-chloroethyl)-4,6-difluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 115508990
2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 115509227
2-(chloromethyl)-4,6-difluoro-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole
CID 103008907
2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
CID 115553110

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole (CID 115509278) is 2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole is Fc1cc(F)c2nc(CCCl)n(CCn3ccnc3)c2c1.
What is the InChIKey of 2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The InChIKey is KSNCHCSGOUISPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N4/c15-2-1-13-19-14-11(17)7-10(16)8-12(14)21(13)6-5-20-4-3-18-9-20/h3-4,7-9H,1-2,5-6H2.
What are the key properties of 2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole has a molecular weight of 310.74 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole is sourced from PubChem (CID 115509278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).