2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole

C16H22ClFN2O — CID 103594085

IUPAC2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole
SMILESCCOC(C)(C)Cn1c(C(C)Cl)nc2cc(F)c(C)cc21
InChIInChI=1S/C16H22ClFN2O/c1-6-21-16(4,5)9-20-14-7-10(2)12(18)8-13(14)19-15(20)11(3)17/h7-8,11H,6,9H2,1-5H3
InChIKeySWEUDOYUFFRPAG-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.60
Rot. Bonds5

About 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole

2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole (PubChem CID 103594085) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole
PubChem CID103594085
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole
SMILESCCOC(C)(C)Cn1c(C(C)Cl)nc2cc(F)c(C)cc21
InChIInChI=1S/C16H22ClFN2O/c1-6-21-16(4,5)9-20-14-7-10(2)12(18)8-13(14)19-15(20)11(3)17/h7-8,11H,6,9H2,1-5H3
InChIKeySWEUDOYUFFRPAG-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
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-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole
CID 114943333
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
2-(1-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593825
6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620
2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole
CID 63597399
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate
CID 103593935
2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole
CID 103463037
2-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375787
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 103593730
2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763471
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole
CID 103594025

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole (CID 103594085) is 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole is CCOC(C)(C)Cn1c(C(C)Cl)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole?
The InChIKey is SWEUDOYUFFRPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-6-21-16(4,5)9-20-14-7-10(2)12(18)8-13(14)19-15(20)11(3)17/h7-8,11H,6,9H2,1-5H3.
What are the key properties of 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole?
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole has a molecular weight of 312.82 g/mol, XLogP of 4.60, 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-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole is sourced from PubChem (CID 103594085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).