6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole

C14H17BrClFN2 — CID 116738614

IUPAC6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole
SMILESCCC(CC)n1c(CCCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C14H17BrClFN2/c1-3-9(4-2)19-13-7-10(15)11(17)8-12(13)18-14(19)5-6-16/h7-9H,3-6H2,1-2H3
InChIKeyIIGOAFOVUCMWCP-UHFFFAOYSA-N
MW347.66 g/mol
LogP5.08
Rot. Bonds5

About 6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole

6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole (PubChem CID 116738614) has the molecular formula C14H17BrClFN2 and a molecular weight of 347.66 g/mol. Its IUPAC name is 6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole.

Molecular Properties

Compound Name6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole
PubChem CID116738614
Molecular FormulaC14H17BrClFN2
Molecular Weight347.66 g/mol
Exact Mass346.02
IUPAC Name6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole
SMILESCCC(CC)n1c(CCCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C14H17BrClFN2/c1-3-9(4-2)19-13-7-10(15)11(17)8-12(13)18-14(19)5-6-16/h7-9H,3-6H2,1-2H3
InChIKeyIIGOAFOVUCMWCP-UHFFFAOYSA-N
XLogP5.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.66
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)-5-fluorobenzimidazole
CID 116739125
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methoxybutan-2-yl)benzimidazole
CID 66088085
2-[1-[6-bromo-2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 116739157
6-bromo-2-(2-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluorobenzimidazole
CID 114943358
5-bromo-2-(2-chloroethyl)-6-fluoro-1-[1-(furan-2-yl)ethyl]benzimidazole
CID 66085957
6-bromo-2-(chloromethyl)-5-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 116738768
5-bromo-2-(chloromethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 66088261
5-bromo-2-(2-chloroethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 63545579
6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole
CID 102806400
6-bromo-1-(3-bromophenyl)-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 116738653
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole
CID 66086743

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole?
The IUPAC name of 6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole (CID 116738614) is 6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole.
What is the SMILES notation for 6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole?
The canonical SMILES for 6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole is CCC(CC)n1c(CCCl)nc2cc(F)c(Br)cc21.
What is the InChIKey of 6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole?
The InChIKey is IIGOAFOVUCMWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClFN2/c1-3-9(4-2)19-13-7-10(15)11(17)8-12(13)18-14(19)5-6-16/h7-9H,3-6H2,1-2H3.
What are the key properties of 6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole?
6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole has a molecular weight of 347.66 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole is sourced from PubChem (CID 116738614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).