3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole

C12H9ClF2N4O — CID 106406915

IUPAC3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(Cl)c1nc2ccc(F)c(F)c2n1Cc1ncon1
InChIInChI=1S/C12H9ClF2N4O/c1-6(13)12-17-8-3-2-7(14)10(15)11(8)19(12)4-9-16-5-20-18-9/h2-3,5-6H,4H2,1H3
InChIKeyNDLJZNIHTSVPRL-UHFFFAOYSA-N
MW298.68 g/mol
LogP3.05
Rot. Bonds3

About 3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole

3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 106406915) has the molecular formula C12H9ClF2N4O and a molecular weight of 298.68 g/mol. Its IUPAC name is 3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID106406915
Molecular FormulaC12H9ClF2N4O
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(Cl)c1nc2ccc(F)c(F)c2n1Cc1ncon1
InChIInChI=1S/C12H9ClF2N4O/c1-6(13)12-17-8-3-2-7(14)10(15)11(8)19(12)4-9-16-5-20-18-9/h2-3,5-6H,4H2,1H3
InChIKeyNDLJZNIHTSVPRL-UHFFFAOYSA-N
XLogP3.05
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 53.05
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-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407030
2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole
CID 62531884
2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763347
3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406979
1-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 62532231
2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533887
ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 62535237
3-[2-[6-chloro-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407393
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406804
3-[[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1,2,4-oxadiazole
CID 106406965
1-(2-bromophenyl)-2-(1-chloroethyl)-6,7-difluorobenzimidazole
CID 63547596
6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 175910441

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole (CID 106406915) is 3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole is CC(Cl)c1nc2ccc(F)c(F)c2n1Cc1ncon1.
What is the InChIKey of 3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is NDLJZNIHTSVPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N4O/c1-6(13)12-17-8-3-2-7(14)10(15)11(8)19(12)4-9-16-5-20-18-9/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole?
3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 298.68 g/mol, XLogP of 3.05, 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)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106406915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).