2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole

C13H15ClF2N2O — CID 112752136

IUPAC2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole
SMILESCOCCCn1c(C(C)Cl)nc2cc(F)c(F)cc21
InChIInChI=1S/C13H15ClF2N2O/c1-8(14)13-17-11-6-9(15)10(16)7-12(11)18(13)4-3-5-19-2/h6-8H,3-5H2,1-2H3
InChIKeyAJKFMJGGBYBMRN-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.65
Rot. Bonds5

About 2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole

2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole (PubChem CID 112752136) has the molecular formula C13H15ClF2N2O and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole
PubChem CID112752136
Molecular FormulaC13H15ClF2N2O
Molecular Weight288.73 g/mol
Exact Mass288.08
IUPAC Name2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole
SMILESCOCCCn1c(C(C)Cl)nc2cc(F)c(F)cc21
InChIInChI=1S/C13H15ClF2N2O/c1-8(14)13-17-11-6-9(15)10(16)7-12(11)18(13)4-3-5-19-2/h6-8H,3-5H2,1-2H3
InChIKeyAJKFMJGGBYBMRN-UHFFFAOYSA-N
XLogP3.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole
CID 116738639
2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
CID 66081035
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82941965
2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63597385
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentyl)benzimidazole
CID 66109650
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521074
3-(5,6-difluoro-2-propan-2-ylbenzimidazol-1-yl)propan-1-ol
CID 82149646
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
CID 116738618
2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole
CID 63598588
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate
CID 103593935
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole (CID 112752136) is 2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole is COCCCn1c(C(C)Cl)nc2cc(F)c(F)cc21.
What is the InChIKey of 2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole?
The InChIKey is AJKFMJGGBYBMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N2O/c1-8(14)13-17-11-6-9(15)10(16)7-12(11)18(13)4-3-5-19-2/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole?
2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole has a molecular weight of 288.73 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole is sourced from PubChem (CID 112752136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).