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

C13H12ClFN4O — CID 106406804

IUPAC3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2c(C(C)Cl)nc3ccc(F)cc32)no1
InChIInChI=1S/C13H12ClFN4O/c1-7(14)13-17-10-4-3-9(15)5-11(10)19(13)6-12-16-8(2)20-18-12/h3-5,7H,6H2,1-2H3
InChIKeyUBSKGIJGOOACJP-UHFFFAOYSA-N
MW294.72 g/mol
LogP3.21
Rot. Bonds3

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

3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 106406804) has the molecular formula C13H12ClFN4O and a molecular weight of 294.72 g/mol. Its IUPAC name is 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID106406804
Molecular FormulaC13H12ClFN4O
Molecular Weight294.72 g/mol
Exact Mass294.07
IUPAC Name3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2c(C(C)Cl)nc3ccc(F)cc32)no1
InChIInChI=1S/C13H12ClFN4O/c1-7(14)13-17-10-4-3-9(15)5-11(10)19(13)6-12-16-8(2)20-18-12/h3-5,7H,6H2,1-2H3
InChIKeyUBSKGIJGOOACJP-UHFFFAOYSA-N
XLogP3.21
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 53.21
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-(1-chloroethyl)-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406789
3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406767
2-(1-chloroethyl)-6-fluoro-1-[(4-methylphenyl)methyl]benzimidazole
CID 62377194
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407030
2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 62378264
2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375762
3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406891
2-(1-chloroethyl)-6-fluoro-1-[2-(furan-2-yl)ethyl]benzimidazole
CID 62377209
2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 62378406
6-chloro-2-(1-chloroethyl)-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115470870
3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420206
3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420145

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 106406804) is 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(Cn2c(C(C)Cl)nc3ccc(F)cc32)no1.
What is the InChIKey of 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is UBSKGIJGOOACJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O/c1-7(14)13-17-10-4-3-9(15)5-11(10)19(13)6-12-16-8(2)20-18-12/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 294.72 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 106406804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).