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

C12H10ClFN4O — CID 106407030

IUPAC3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1Cc1ncon1
InChIInChI=1S/C12H10ClFN4O/c1-7(13)12-16-9-3-2-8(14)4-10(9)18(12)5-11-15-6-19-17-11/h2-4,6-7H,5H2,1H3
InChIKeyAPGYILQPWZRRQT-UHFFFAOYSA-N
MW280.69 g/mol
LogP2.91
Rot. Bonds3

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

3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 106407030) has the molecular formula C12H10ClFN4O and a molecular weight of 280.69 g/mol. Its IUPAC name is 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID106407030
Molecular FormulaC12H10ClFN4O
Molecular Weight280.69 g/mol
Exact Mass280.05
IUPAC Name3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1Cc1ncon1
InChIInChI=1S/C12H10ClFN4O/c1-7(13)12-16-9-3-2-8(14)4-10(9)18(12)5-11-15-6-19-17-11/h2-4,6-7H,5H2,1H3
InChIKeyAPGYILQPWZRRQT-UHFFFAOYSA-N
XLogP2.91
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 52.91
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-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406979
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406804
3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406915
2-(1-chloroethyl)-6-fluoro-1-[(4-methylphenyl)methyl]benzimidazole
CID 62377194
2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375762
2-(1-chloroethyl)-6-fluoro-1-[2-(furan-2-yl)ethyl]benzimidazole
CID 62377209
2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 62378264
3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407393
2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 62378406
6-chloro-2-(1-chloroethyl)-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115470870
2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585779
2-[[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375758

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole (CID 106407030) is 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole is CC(Cl)c1nc2ccc(F)cc2n1Cc1ncon1.
What is the InChIKey of 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is APGYILQPWZRRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4O/c1-7(13)12-16-9-3-2-8(14)4-10(9)18(12)5-11-15-6-19-17-11/h2-4,6-7H,5H2,1H3.
What are the key properties of 3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 280.69 g/mol, XLogP of 2.91, 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]-1,2,4-oxadiazole is sourced from PubChem (CID 106407030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).