6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole

C14H10BrCl2FN2S — CID 116739134

IUPAC6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole
SMILESFc1cc2nc(CCCl)n(Cc3ccc(Cl)s3)c2cc1Br
InChIInChI=1S/C14H10BrCl2FN2S/c15-9-5-12-11(6-10(9)18)19-14(3-4-16)20(12)7-8-1-2-13(17)21-8/h1-2,5-6H,3-4,7H2
InChIKeyORJXYHSQXFPRKW-UHFFFAOYSA-N
MW408.12 g/mol
LogP5.48
Rot. Bonds4

About 6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole

6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole (PubChem CID 116739134) has the molecular formula C14H10BrCl2FN2S and a molecular weight of 408.12 g/mol. Its IUPAC name is 6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole.

Molecular Properties

Compound Name6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole
PubChem CID116739134
Molecular FormulaC14H10BrCl2FN2S
Molecular Weight408.12 g/mol
Exact Mass405.91
IUPAC Name6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole
SMILESFc1cc2nc(CCCl)n(Cc3ccc(Cl)s3)c2cc1Br
InChIInChI=1S/C14H10BrCl2FN2S/c15-9-5-12-11(6-10(9)18)19-14(3-4-16)20(12)7-8-1-2-13(17)21-8/h1-2,5-6H,3-4,7H2
InChIKeyORJXYHSQXFPRKW-UHFFFAOYSA-N
XLogP5.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.12
LogP ≤ 55.48
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-(chloromethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-6-methylbenzimidazole
CID 103593765
6-bromo-2-(2-chloroethyl)-5-fluoro-1-(pyridin-3-ylmethyl)benzimidazole
CID 116738645
1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66079891
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(pyridin-2-ylmethyl)benzimidazole
CID 66088069
6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005408
6-bromo-2-(2-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluorobenzimidazole
CID 114943358
6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole
CID 116738614
5-bromo-2-(2-chloroethyl)-1-(cyclopentylmethyl)-6-fluorobenzimidazole
CID 66088505
6-bromo-1-(3-bromophenyl)-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 116738653
1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)imidazo[4,5-c]pyridine
CID 79292128
2-[[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375785
6-bromo-1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-amine
CID 116737993

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole?
The IUPAC name of 6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole (CID 116739134) is 6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole.
What is the SMILES notation for 6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole?
The canonical SMILES for 6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole is Fc1cc2nc(CCCl)n(Cc3ccc(Cl)s3)c2cc1Br.
What is the InChIKey of 6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole?
The InChIKey is ORJXYHSQXFPRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2FN2S/c15-9-5-12-11(6-10(9)18)19-14(3-4-16)20(12)7-8-1-2-13(17)21-8/h1-2,5-6H,3-4,7H2.
What are the key properties of 6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole?
6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole has a molecular weight of 408.12 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole is sourced from PubChem (CID 116739134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).