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

C13H11ClF2N4O — CID 106406767

IUPAC3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2c(C(C)Cl)nc3c(F)cc(F)cc32)no1
InChIInChI=1S/C13H11ClF2N4O/c1-6(14)13-18-12-9(16)3-8(15)4-10(12)20(13)5-11-17-7(2)21-19-11/h3-4,6H,5H2,1-2H3
InChIKeyTVVTYBXTDIUBDG-UHFFFAOYSA-N
MW312.71 g/mol
LogP3.35
Rot. Bonds3

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

3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 106406767) has the molecular formula C13H11ClF2N4O and a molecular weight of 312.71 g/mol. Its IUPAC name is 3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID106406767
Molecular FormulaC13H11ClF2N4O
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Name3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2c(C(C)Cl)nc3c(F)cc(F)cc32)no1
InChIInChI=1S/C13H11ClF2N4O/c1-6(14)13-18-12-9(16)3-8(15)4-10(12)20(13)5-11-17-7(2)21-19-11/h3-4,6H,5H2,1-2H3
InChIKeyTVVTYBXTDIUBDG-UHFFFAOYSA-N
XLogP3.35
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 53.35
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]-5-methyl-1,2,4-oxadiazole
CID 106406804
4,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-amine
CID 106406005
1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole
CID 115509554
3-[[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406789
2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 115509436
3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406891
methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate
CID 113325656
2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole
CID 115509367
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate
CID 83205268
2-(1-chloroethyl)-4,6-difluoro-1-(2,2,3,3-tetramethylcyclopropyl)benzimidazole
CID 115509619
5-methyl-3-[(2,4,6-trifluorophenyl)methyl]-1,2,4-oxadiazole
CID 143220608
2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole
CID 115509654

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 106406767) is 3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(Cn2c(C(C)Cl)nc3c(F)cc(F)cc32)no1.
What is the InChIKey of 3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is TVVTYBXTDIUBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N4O/c1-6(14)13-18-12-9(16)3-8(15)4-10(12)20(13)5-11-17-7(2)21-19-11/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 312.71 g/mol, XLogP of 3.35, 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)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 106406767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).