1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole

C14H10BrCl2FN2S — CID 66112200

IUPAC1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole
SMILESCC(Cl)c1nc2cc(Cl)c(F)cc2n1Cc1cc(Br)cs1
InChIInChI=1S/C14H10BrCl2FN2S/c1-7(16)14-19-12-3-10(17)11(18)4-13(12)20(14)5-9-2-8(15)6-21-9/h2-4,6-7H,5H2,1H3
InChIKeyXTIVKHHMUDCHOS-UHFFFAOYSA-N
MW408.12 g/mol
LogP6.00
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole

1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole (PubChem CID 66112200) has the molecular formula C14H10BrCl2FN2S and a molecular weight of 408.12 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole
PubChem CID66112200
Molecular FormulaC14H10BrCl2FN2S
Molecular Weight408.12 g/mol
Exact Mass405.91
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole
SMILESCC(Cl)c1nc2cc(Cl)c(F)cc2n1Cc1cc(Br)cs1
InChIInChI=1S/C14H10BrCl2FN2S/c1-7(16)14-19-12-3-10(17)11(18)4-13(12)20(14)5-9-2-8(15)6-21-9/h2-4,6-7H,5H2,1H3
InChIKeyXTIVKHHMUDCHOS-UHFFFAOYSA-N
XLogP6.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.12
LogP ≤ 56.00
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

6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65346717
5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 66112587
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83142345
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentyl)benzimidazole
CID 66109650
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylcyclopropyl)methyl]benzimidazole
CID 114101190
6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66111998
1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole
CID 115470996
5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 66093646
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole
CID 66111793
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82941965
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 66087894

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole (CID 66112200) is 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole is CC(Cl)c1nc2cc(Cl)c(F)cc2n1Cc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole?
The InChIKey is XTIVKHHMUDCHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2FN2S/c1-7(16)14-19-12-3-10(17)11(18)4-13(12)20(14)5-9-2-8(15)6-21-9/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole?
1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole has a molecular weight of 408.12 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole is sourced from PubChem (CID 66112200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).