3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole

C12H8ClF3N4O — CID 106406980

IUPAC3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc2c(c1)nc(CCl)n2Cc1ncon1
InChIInChI=1S/C12H8ClF3N4O/c13-4-11-18-8-3-7(12(14,15)16)1-2-9(8)20(11)5-10-17-6-21-19-10/h1-3,6H,4-5H2
InChIKeyONCUTVYXFMLGKB-UHFFFAOYSA-N
MW316.67 g/mol
LogP3.23
Rot. Bonds3

About 3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole

3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 106406980) has the molecular formula C12H8ClF3N4O and a molecular weight of 316.67 g/mol. Its IUPAC name is 3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID106406980
Molecular FormulaC12H8ClF3N4O
Molecular Weight316.67 g/mol
Exact Mass316.03
IUPAC Name3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc2c(c1)nc(CCl)n2Cc1ncon1
InChIInChI=1S/C12H8ClF3N4O/c13-4-11-18-8-3-7(12(14,15)16)1-2-9(8)20(11)5-10-17-6-21-19-10/h1-3,6H,4-5H2
InChIKeyONCUTVYXFMLGKB-UHFFFAOYSA-N
XLogP3.23
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 53.23
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

3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406922
3-[[2-(chloromethyl)imidazo[4,5-c]pyridin-1-yl]methyl]-1,2,4-oxadiazole
CID 106407046
3-[[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1,2,4-oxadiazole
CID 106406965
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407005
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407036
2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole
CID 115502173
1,2-dibenzyl-5-(trifluoromethyl)benzimidazole
CID 46310965
2-tert-butyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-5-amine
CID 106408031
2-(chloromethyl)-1-piperidin-1-yl-5-(trifluoromethyl)benzimidazole
CID 83018762
3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177416
1-benzyl-2-[(3,5-dimethylphenoxy)methyl]-5-(trifluoromethyl)benzimidazole
CID 4848547
2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole
CID 115502169

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole (CID 106406980) is 3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc2c(c1)nc(CCl)n2Cc1ncon1.
What is the InChIKey of 3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is ONCUTVYXFMLGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4O/c13-4-11-18-8-3-7(12(14,15)16)1-2-9(8)20(11)5-10-17-6-21-19-10/h1-3,6H,4-5H2.
What are the key properties of 3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 316.67 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106406980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).