2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole

C13H12ClFN4 — CID 62375839

IUPAC2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESFc1ccc2nc(CCl)n(CCn3ccnc3)c2c1
InChIInChI=1S/C13H12ClFN4/c14-8-13-17-11-2-1-10(15)7-12(11)19(13)6-5-18-4-3-16-9-18/h1-4,7,9H,5-6,8H2
InChIKeyHGTFGGDVQVXJDH-UHFFFAOYSA-N
MW278.72 g/mol
LogP2.81
Rot. Bonds4

About 2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole

2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole (PubChem CID 62375839) has the molecular formula C13H12ClFN4 and a molecular weight of 278.72 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
PubChem CID62375839
Molecular FormulaC13H12ClFN4
Molecular Weight278.72 g/mol
Exact Mass278.07
IUPAC Name2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESFc1ccc2nc(CCl)n(CCn3ccnc3)c2c1
InChIInChI=1S/C13H12ClFN4/c14-8-13-17-11-2-1-10(15)7-12(11)19(13)6-5-18-4-3-16-9-18/h1-4,7,9H,5-6,8H2
InChIKeyHGTFGGDVQVXJDH-UHFFFAOYSA-N
XLogP2.81
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
CID 55139198
2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533886
6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
CID 115471182
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62377036
5-fluoro-1-(2-imidazol-1-ylethyl)benzimidazol-2-amine
CID 54951192
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 66086160
4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326625
2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 115509278
2-(chloromethyl)-1-[2-(4-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 63545395
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 62376522

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole (CID 62375839) is 2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole is Fc1ccc2nc(CCl)n(CCn3ccnc3)c2c1.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The InChIKey is HGTFGGDVQVXJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4/c14-8-13-17-11-2-1-10(15)7-12(11)19(13)6-5-18-4-3-16-9-18/h1-4,7,9H,5-6,8H2.
What are the key properties of 2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole has a molecular weight of 278.72 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole is sourced from PubChem (CID 62375839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).