2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole

C12H14ClFN2O — CID 63598588

IUPAC2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole
SMILESCCn1c(C(C)Cl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C12H14ClFN2O/c1-4-16-10-6-11(17-3)8(14)5-9(10)15-12(16)7(2)13/h5-7H,4H2,1-3H3
InChIKeyYYSDHUPJSJQHDX-UHFFFAOYSA-N
MW256.71 g/mol
LogP3.50
Rot. Bonds3

About 2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole

2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole (PubChem CID 63598588) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole
PubChem CID63598588
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole
SMILESCCn1c(C(C)Cl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C12H14ClFN2O/c1-4-16-10-6-11(17-3)8(14)5-9(10)15-12(16)7(2)13/h5-7H,4H2,1-3H3
InChIKeyYYSDHUPJSJQHDX-UHFFFAOYSA-N
XLogP3.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 53.50
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)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63597385
2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole
CID 63597399
2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole
CID 103463037
2-(1-chloroethyl)-1-(cyclopentylmethyl)-5-fluoro-6-methoxybenzimidazole
CID 63599299
1-(1-ethyl-5,6-dimethoxybenzimidazol-2-yl)ethanamine
CID 74554180
1-ethyl-5,6-difluoro-2-propan-2-ylbenzimidazole
CID 147971744
5-chloro-2-(1-chloroethyl)-1-ethylbenzimidazole
CID 43666414
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
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
CID 116738618
2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole
CID 83003669
6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole
CID 116738639

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole (CID 63598588) is 2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole is CCn1c(C(C)Cl)nc2cc(F)c(OC)cc21.
What is the InChIKey of 2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole?
The InChIKey is YYSDHUPJSJQHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-4-16-10-6-11(17-3)8(14)5-9(10)15-12(16)7(2)13/h5-7H,4H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole?
2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole has a molecular weight of 256.71 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole is sourced from PubChem (CID 63598588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).