2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole

C12H13ClF2N2O2S — CID 62533733

IUPAC2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
SMILESCS(=O)(=O)CCn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C12H13ClF2N2O2S/c1-20(18,19)7-6-17-10(4-5-13)16-9-3-2-8(14)11(15)12(9)17/h2-3H,4-7H2,1H3
InChIKeyWBWDZIXEEQWJTH-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.14
Rot. Bonds5

About 2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole

2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole (PubChem CID 62533733) has the molecular formula C12H13ClF2N2O2S and a molecular weight of 322.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
PubChem CID62533733
Molecular FormulaC12H13ClF2N2O2S
Molecular Weight322.76 g/mol
Exact Mass322.04
IUPAC Name2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
SMILESCS(=O)(=O)CCn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C12H13ClF2N2O2S/c1-20(18,19)7-6-17-10(4-5-13)16-9-3-2-8(14)11(15)12(9)17/h2-3H,4-7H2,1H3
InChIKeyWBWDZIXEEQWJTH-UHFFFAOYSA-N
XLogP2.14
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.14
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

2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
CID 62532053
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82872686
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
CID 62532229
2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine
CID 81135399
2-(2-chloroethyl)-1-(2-cyclopentylethyl)-6,7-difluorobenzimidazole
CID 62531724
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
CID 54935133
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420558
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole (CID 62533733) is 2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole is CS(=O)(=O)CCn1c(CCCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole?
The InChIKey is WBWDZIXEEQWJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O2S/c1-20(18,19)7-6-17-10(4-5-13)16-9-3-2-8(14)11(15)12(9)17/h2-3H,4-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole?
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole has a molecular weight of 322.76 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole is sourced from PubChem (CID 62533733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).