2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole

C13H14ClF3N2S — CID 106431900

IUPAC2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(CCSC(F)(F)F)c12
InChIInChI=1S/C13H14ClF3N2S/c1-8-4-3-5-10-11(8)19(12(18-10)9(2)14)6-7-20-13(15,16)17/h3-5,9H,6-7H2,1-2H3
InChIKeyFGMQHFAKZKEGOR-UHFFFAOYSA-N
MW322.78 g/mol
LogP4.90
Rot. Bonds4

About 2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole

2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole (PubChem CID 106431900) has the molecular formula C13H14ClF3N2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
PubChem CID106431900
Molecular FormulaC13H14ClF3N2S
Molecular Weight322.78 g/mol
Exact Mass322.05
IUPAC Name2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(CCSC(F)(F)F)c12
InChIInChI=1S/C13H14ClF3N2S/c1-8-4-3-5-10-11(8)19(12(18-10)9(2)14)6-7-20-13(15,16)17/h3-5,9H,6-7H2,1-2H3
InChIKeyFGMQHFAKZKEGOR-UHFFFAOYSA-N
XLogP4.90
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 54.90
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-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole
CID 115552686
methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094
2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
CID 106432070
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole
CID 115553621
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218
2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020400
7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959987
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115553473

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole (CID 106431900) is 2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole is Cc1cccc2nc(C(C)Cl)n(CCSC(F)(F)F)c12.
What is the InChIKey of 2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
The InChIKey is FGMQHFAKZKEGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2S/c1-8-4-3-5-10-11(8)19(12(18-10)9(2)14)6-7-20-13(15,16)17/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole has a molecular weight of 322.78 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole is sourced from PubChem (CID 106431900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).