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

C13H12ClFN4O — CID 106407005

IUPAC3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2Cc1ncon1
InChIInChI=1S/C13H12ClFN4O/c1-8-4-11-10(5-9(8)15)17-13(2-3-14)19(11)6-12-16-7-20-18-12/h4-5,7H,2-3,6H2,1H3
InChIKeyCDLZAOLHNVQCQT-UHFFFAOYSA-N
MW294.72 g/mol
LogP2.70
Rot. Bonds4

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

3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 106407005) has the molecular formula C13H12ClFN4O and a molecular weight of 294.72 g/mol. Its IUPAC name is 3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID106407005
Molecular FormulaC13H12ClFN4O
Molecular Weight294.72 g/mol
Exact Mass294.07
IUPAC Name3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2Cc1ncon1
InChIInChI=1S/C13H12ClFN4O/c1-8-4-11-10(5-9(8)15)17-13(2-3-14)19(11)6-12-16-7-20-18-12/h4-5,7H,2-3,6H2,1H3
InChIKeyCDLZAOLHNVQCQT-UHFFFAOYSA-N
XLogP2.70
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 52.70
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

5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407036
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
CID 103593857
2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
CID 103593579
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593396
2-(2-chloroethyl)-5-fluoro-1-[2-(furan-2-yl)ethyl]-6-methylbenzimidazole
CID 103593513
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
3-[[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,2,4-oxadiazole
CID 106407016
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole
CID 103593965
3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406980
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 103593596

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole (CID 106407005) is 3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole is Cc1cc2c(cc1F)nc(CCCl)n2Cc1ncon1.
What is the InChIKey of 3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is CDLZAOLHNVQCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O/c1-8-4-11-10(5-9(8)15)17-13(2-3-14)19(11)6-12-16-7-20-18-12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 294.72 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106407005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).