2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole

C16H22ClFN2 — CID 103593961

IUPAC2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2C(C)C(C)(C)C
InChIInChI=1S/C16H22ClFN2/c1-10-8-14-13(9-12(10)18)19-15(6-7-17)20(14)11(2)16(3,4)5/h8-9,11H,6-7H2,1-5H3
InChIKeyODASWELTJJATRJ-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.87
Rot. Bonds3

About 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole

2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole (PubChem CID 103593961) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
PubChem CID103593961
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2C(C)C(C)(C)C
InChIInChI=1S/C16H22ClFN2/c1-10-8-14-13(9-12(10)18)19-15(6-7-17)20(14)11(2)16(3,4)5/h8-9,11H,6-7H2,1-5H3
InChIKeyODASWELTJJATRJ-UHFFFAOYSA-N
XLogP4.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole
CID 113457934
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole
CID 103593965
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole
CID 103594068
5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104829067
2-(2-chloroethyl)-5-fluoro-6-methyl-1-phenylbenzimidazole
CID 103593331
2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole
CID 103593202
2-(2-chloroethyl)-3-(3,3-dimethylbutan-2-yl)-5-methylimidazo[4,5-b]pyridine
CID 104829146
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole
CID 103593360
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593396
2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
CID 103593579
5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole (CID 103593961) is 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole is Cc1cc2c(cc1F)nc(CCCl)n2C(C)C(C)(C)C.
What is the InChIKey of 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole?
The InChIKey is ODASWELTJJATRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-10-8-14-13(9-12(10)18)19-15(6-7-17)20(14)11(2)16(3,4)5/h8-9,11H,6-7H2,1-5H3.
What are the key properties of 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole?
2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole has a molecular weight of 296.82 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole is sourced from PubChem (CID 103593961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).