2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole

C16H16ClFN2S — CID 62378429

IUPAC2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole
SMILESCCCC(c1cccs1)n1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C16H16ClFN2S/c1-2-4-13(15-5-3-8-21-15)20-14-9-11(18)6-7-12(14)19-16(20)10-17/h3,5-9,13H,2,4,10H2,1H3
InChIKeyBZBLKWSOMIUWJB-UHFFFAOYSA-N
MW322.84 g/mol
LogP5.37
Rot. Bonds5

About 2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole

2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole (PubChem CID 62378429) has the molecular formula C16H16ClFN2S and a molecular weight of 322.84 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole
PubChem CID62378429
Molecular FormulaC16H16ClFN2S
Molecular Weight322.84 g/mol
Exact Mass322.07
IUPAC Name2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole
SMILESCCCC(c1cccs1)n1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C16H16ClFN2S/c1-2-4-13(15-5-3-8-21-15)20-14-9-11(18)6-7-12(14)19-16(20)10-17/h3,5-9,13H,2,4,10H2,1H3
InChIKeyBZBLKWSOMIUWJB-UHFFFAOYSA-N
XLogP5.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.37
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-fluoro-1-(1-thiophen-2-ylpropan-2-yl)benzimidazole
CID 63292395
2-(1-chloroethyl)-6-fluoro-1-(1-thiophen-2-ylethyl)benzimidazole
CID 62375834
2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 62377554
2-(chloromethyl)-1-[1-(2-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 62377043
2-(chloromethyl)-6-fluoro-1-(1-pyridin-2-ylethyl)benzimidazole
CID 62378078
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
6-chloro-2-(chloromethyl)-1-hexan-3-ylbenzimidazole
CID 113316350
1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole
CID 63546319
2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 62376352
2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole
CID 62376873
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole
CID 66109647

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole (CID 62378429) is 2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole is CCCC(c1cccs1)n1c(CCl)nc2ccc(F)cc21.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole?
The InChIKey is BZBLKWSOMIUWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2S/c1-2-4-13(15-5-3-8-21-15)20-14-9-11(18)6-7-12(14)19-16(20)10-17/h3,5-9,13H,2,4,10H2,1H3.
What are the key properties of 2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole?
2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole has a molecular weight of 322.84 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole is sourced from PubChem (CID 62378429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).