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

C13H14ClF3N2S — CID 106432078

IUPAC2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
SMILESCc1cccc2c1nc(CCCl)n2CCSC(F)(F)F
InChIInChI=1S/C13H14ClF3N2S/c1-9-3-2-4-10-12(9)18-11(5-6-14)19(10)7-8-20-13(15,16)17/h2-4H,5-8H2,1H3
InChIKeyQRYGTXCHGGRFNE-UHFFFAOYSA-N
MW322.78 g/mol
LogP4.38
Rot. Bonds5

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

2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole (PubChem CID 106432078) has the molecular formula C13H14ClF3N2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
PubChem CID106432078
Molecular FormulaC13H14ClF3N2S
Molecular Weight322.78 g/mol
Exact Mass322.05
IUPAC Name2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
SMILESCc1cccc2c1nc(CCCl)n2CCSC(F)(F)F
InChIInChI=1S/C13H14ClF3N2S/c1-9-3-2-4-10-12(9)18-11(5-6-14)19(10)7-8-20-13(15,16)17/h2-4H,5-8H2,1H3
InChIKeyQRYGTXCHGGRFNE-UHFFFAOYSA-N
XLogP4.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 54.38
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-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431948
2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole
CID 114041859
5-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]pentanamide
CID 106240467
2-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 116626955
2-(2-chloroethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
CID 106431903
4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 104838552
2-[2-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240669
2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole
CID 55174174
2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid
CID 106432165
2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
CID 106432045
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
4-[[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382638

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole (CID 106432078) is 2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole is Cc1cccc2c1nc(CCCl)n2CCSC(F)(F)F.
What is the InChIKey of 2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
The InChIKey is QRYGTXCHGGRFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2S/c1-9-3-2-4-10-12(9)18-11(5-6-14)19(10)7-8-20-13(15,16)17/h2-4H,5-8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole?
2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole has a molecular weight of 322.78 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole is sourced from PubChem (CID 106432078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).