2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole

C12H12ClF3N2S — CID 106431948

IUPAC2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
SMILESCc1cccc2c1nc(CCl)n2CCSC(F)(F)F
InChIInChI=1S/C12H12ClF3N2S/c1-8-3-2-4-9-11(8)17-10(7-13)18(9)5-6-19-12(14,15)16/h2-4H,5-7H2,1H3
InChIKeyUJQGSXCAASSWNW-UHFFFAOYSA-N
MW308.76 g/mol
LogP4.34
Rot. Bonds4

About 2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole

2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole (PubChem CID 106431948) has the molecular formula C12H12ClF3N2S and a molecular weight of 308.76 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
PubChem CID106431948
Molecular FormulaC12H12ClF3N2S
Molecular Weight308.76 g/mol
Exact Mass308.04
IUPAC Name2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
SMILESCc1cccc2c1nc(CCl)n2CCSC(F)(F)F
InChIInChI=1S/C12H12ClF3N2S/c1-8-3-2-4-9-11(8)17-10(7-13)18(9)5-6-19-12(14,15)16/h2-4H,5-7H2,1H3
InChIKeyUJQGSXCAASSWNW-UHFFFAOYSA-N
XLogP4.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106432078
2-(chloromethyl)-1-[2-(furan-2-yl)ethyl]-4-methylbenzimidazole
CID 114041763
2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid
CID 106432165
2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole
CID 114041815
2-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 116626955
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
CID 106432037
2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 114041823
2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole
CID 114041864
2-(chloromethyl)-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 60789839
2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
CID 54920921

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole (CID 106431948) is 2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole is Cc1cccc2c1nc(CCl)n2CCSC(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
The InChIKey is UJQGSXCAASSWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2S/c1-8-3-2-4-9-11(8)17-10(7-13)18(9)5-6-19-12(14,15)16/h2-4H,5-7H2,1H3.
What are the key properties of 2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole has a molecular weight of 308.76 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole is sourced from PubChem (CID 106431948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).