2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole

C16H22ClFN2O — CID 103463037

IUPAC2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole
SMILESCCC(C)(C)Cn1c(C(C)Cl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C16H22ClFN2O/c1-6-16(3,4)9-20-13-8-14(21-5)11(18)7-12(13)19-15(20)10(2)17/h7-8,10H,6,9H2,1-5H3
InChIKeyJCFRHDAERYZGJF-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.92
Rot. Bonds5

About 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole

2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole (PubChem CID 103463037) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole
PubChem CID103463037
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole
SMILESCCC(C)(C)Cn1c(C(C)Cl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C16H22ClFN2O/c1-6-16(3,4)9-20-13-8-14(21-5)11(18)7-12(13)19-15(20)10(2)17/h7-8,10H,6,9H2,1-5H3
InChIKeyJCFRHDAERYZGJF-UHFFFAOYSA-N
XLogP4.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 54.92
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)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole
CID 63597399
2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole
CID 63598588
2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63597385
2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole
CID 103462960
2-(1-chloroethyl)-1-(cyclopentylmethyl)-5-fluoro-6-methoxybenzimidazole
CID 63599299
2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole
CID 83003669
6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole
CID 103594085
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole
CID 114943333
2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763471
2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole
CID 112752136
1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 63598965

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole (CID 103463037) is 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole is CCC(C)(C)Cn1c(C(C)Cl)nc2cc(F)c(OC)cc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole?
The InChIKey is JCFRHDAERYZGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-6-16(3,4)9-20-13-8-14(21-5)11(18)7-12(13)19-15(20)10(2)17/h7-8,10H,6,9H2,1-5H3.
What are the key properties of 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole?
2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole has a molecular weight of 312.82 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole is sourced from PubChem (CID 103463037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).