3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole

C13H11Cl2FN4O — CID 106407393

IUPAC3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCC(Cl)c1nc2cc(F)c(Cl)cc2n1CCc1ncon1
InChIInChI=1S/C13H11Cl2FN4O/c1-7(14)13-18-10-5-9(16)8(15)4-11(10)20(13)3-2-12-17-6-21-19-12/h4-7H,2-3H2,1H3
InChIKeyDFOLHYUFKPOTPB-UHFFFAOYSA-N
MW329.16 g/mol
LogP3.75
Rot. Bonds4

About 3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole

3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 106407393) has the molecular formula C13H11Cl2FN4O and a molecular weight of 329.16 g/mol. Its IUPAC name is 3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID106407393
Molecular FormulaC13H11Cl2FN4O
Molecular Weight329.16 g/mol
Exact Mass328.03
IUPAC Name3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCC(Cl)c1nc2cc(F)c(Cl)cc2n1CCc1ncon1
InChIInChI=1S/C13H11Cl2FN4O/c1-7(14)13-18-10-5-9(16)8(15)4-11(10)20(13)3-2-12-17-6-21-19-12/h4-7H,2-3H2,1H3
InChIKeyDFOLHYUFKPOTPB-UHFFFAOYSA-N
XLogP3.75
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentyl)benzimidazole
CID 66109650
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407030
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83142345
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82941965
6-fluoro-5-iodo-1-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzimidazol-2-amine
CID 106406282
6-chloro-1-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzimidazol-2-amine
CID 106406239
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylcyclopropyl)methyl]benzimidazole
CID 114101190
3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406915
5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 66112587
2-[2-[6-bromo-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 116739068
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
CID 116738618

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole (CID 106407393) is 3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole is CC(Cl)c1nc2cc(F)c(Cl)cc2n1CCc1ncon1.
What is the InChIKey of 3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is DFOLHYUFKPOTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN4O/c1-7(14)13-18-10-5-9(16)8(15)4-11(10)20(13)3-2-12-17-6-21-19-12/h4-7H,2-3H2,1H3.
What are the key properties of 3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole?
3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 329.16 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106407393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).