5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole

C14H11Cl2FN2S — CID 66112395

IUPAC5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole
SMILESCC(c1ccsc1)n1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C14H11Cl2FN2S/c1-8(9-2-3-20-7-9)19-13-5-11(17)10(16)4-12(13)18-14(19)6-15/h2-5,7-8H,6H2,1H3
InChIKeySNNULNZZKIQQLG-UHFFFAOYSA-N
MW329.23 g/mol
LogP5.24
Rot. Bonds3

About 5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole

5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole (PubChem CID 66112395) has the molecular formula C14H11Cl2FN2S and a molecular weight of 329.23 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole
PubChem CID66112395
Molecular FormulaC14H11Cl2FN2S
Molecular Weight329.23 g/mol
Exact Mass328.00
IUPAC Name5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole
SMILESCC(c1ccsc1)n1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C14H11Cl2FN2S/c1-8(9-2-3-20-7-9)19-13-5-11(17)10(16)4-12(13)18-14(19)6-15/h2-5,7-8H,6H2,1H3
InChIKeySNNULNZZKIQQLG-UHFFFAOYSA-N
XLogP5.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.23
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole
CID 62843693
2-(2-chloroethyl)-5-methyl-1-(1-thiophen-3-ylethyl)benzimidazole
CID 62843335
5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole
CID 66109647
2-(2-chloroethyl)-4-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole
CID 62843511
2-[1-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 66110246
2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 62377554
2-(chloromethyl)-5-fluoro-1-(1-phenylethyl)benzimidazole
CID 43660125
5-chloro-2-(2-chloroethyl)-6-fluoro-1-[1-(furan-2-yl)ethyl]benzimidazole
CID 66109631
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole
CID 63546319
2-(chloromethyl)-1-[1-(2-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 62377043
5-bromo-2-(chloromethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 66088261

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole (CID 66112395) is 5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole is CC(c1ccsc1)n1c(CCl)nc2cc(Cl)c(F)cc21.
What is the InChIKey of 5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole?
The InChIKey is SNNULNZZKIQQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2S/c1-8(9-2-3-20-7-9)19-13-5-11(17)10(16)4-12(13)18-14(19)6-15/h2-5,7-8H,6H2,1H3.
What are the key properties of 5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole?
5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole has a molecular weight of 329.23 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole is sourced from PubChem (CID 66112395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).