2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole

C11H12ClFN2O2S — CID 62377036

IUPAC2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole
SMILESCS(=O)(=O)CCn1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C11H12ClFN2O2S/c1-18(16,17)5-4-15-10-6-8(13)2-3-9(10)14-11(15)7-12/h2-3,6H,4-5,7H2,1H3
InChIKeyCOPWGOOCRIBADQ-UHFFFAOYSA-N
MW290.75 g/mol
LogP1.96
Rot. Bonds4

About 2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole

2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole (PubChem CID 62377036) has the molecular formula C11H12ClFN2O2S and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole
PubChem CID62377036
Molecular FormulaC11H12ClFN2O2S
Molecular Weight290.75 g/mol
Exact Mass290.03
IUPAC Name2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole
SMILESCS(=O)(=O)CCn1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C11H12ClFN2O2S/c1-18(16,17)5-4-15-10-6-8(13)2-3-9(10)14-11(15)7-12/h2-3,6H,4-5,7H2,1H3
InChIKeyCOPWGOOCRIBADQ-UHFFFAOYSA-N
XLogP1.96
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.96
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

6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 114089618
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
CID 54935133
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 62376522
2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole
CID 113490678
2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62375839
2-(chloromethyl)-1-[2-(4-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 63545395
ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
CID 64577778
4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326625
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole (CID 62377036) is 2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole is CS(=O)(=O)CCn1c(CCl)nc2ccc(F)cc21.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole?
The InChIKey is COPWGOOCRIBADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O2S/c1-18(16,17)5-4-15-10-6-8(13)2-3-9(10)14-11(15)7-12/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole?
2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole has a molecular weight of 290.75 g/mol, XLogP of 1.96, 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-methylsulfonylethyl)benzimidazole is sourced from PubChem (CID 62377036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).