5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole

C13H10ClF2N3O — CID 106420558

IUPAC5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
SMILESFc1ccc2nc(CCCl)n(Cc3ccno3)c2c1F
InChIInChI=1S/C13H10ClF2N3O/c14-5-3-11-18-10-2-1-9(15)12(16)13(10)19(11)7-8-4-6-17-20-8/h1-2,4,6H,3,5,7H2
InChIKeyZQOUYSJZOJVTOA-UHFFFAOYSA-N
MW297.69 g/mol
LogP3.13
Rot. Bonds4

About 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole

5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole (PubChem CID 106420558) has the molecular formula C13H10ClF2N3O and a molecular weight of 297.69 g/mol. Its IUPAC name is 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
PubChem CID106420558
Molecular FormulaC13H10ClF2N3O
Molecular Weight297.69 g/mol
Exact Mass297.05
IUPAC Name5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
SMILESFc1ccc2nc(CCCl)n(Cc3ccno3)c2c1F
InChIInChI=1S/C13H10ClF2N3O/c14-5-3-11-18-10-2-1-9(15)12(16)13(10)19(11)7-8-4-6-17-20-8/h1-2,4,6H,3,5,7H2
InChIKeyZQOUYSJZOJVTOA-UHFFFAOYSA-N
XLogP3.13
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 114186588
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 62531882
2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82872686
5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323
4-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382624
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole
CID 62533922

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole (CID 106420558) is 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole is Fc1ccc2nc(CCCl)n(Cc3ccno3)c2c1F.
What is the InChIKey of 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is ZQOUYSJZOJVTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O/c14-5-3-11-18-10-2-1-9(15)12(16)13(10)19(11)7-8-4-6-17-20-8/h1-2,4,6H,3,5,7H2.
What are the key properties of 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole?
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 297.69 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 106420558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).