5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole

C16H13BrClFN2 — CID 66088874

IUPAC5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole
SMILESCc1ccc(-n2c(CCCl)nc3cc(Br)c(F)cc32)cc1
InChIInChI=1S/C16H13BrClFN2/c1-10-2-4-11(5-3-10)21-15-9-13(19)12(17)8-14(15)20-16(21)6-7-18/h2-5,8-9H,6-7H2,1H3
InChIKeyNVFQLTQYVSYYPE-UHFFFAOYSA-N
MW367.65 g/mol
LogP5.02
Rot. Bonds3

About 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole

5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole (PubChem CID 66088874) has the molecular formula C16H13BrClFN2 and a molecular weight of 367.65 g/mol. Its IUPAC name is 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole
PubChem CID66088874
Molecular FormulaC16H13BrClFN2
Molecular Weight367.65 g/mol
Exact Mass365.99
IUPAC Name5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole
SMILESCc1ccc(-n2c(CCCl)nc3cc(Br)c(F)cc32)cc1
InChIInChI=1S/C16H13BrClFN2/c1-10-2-4-11(5-3-10)21-15-9-13(19)12(17)8-14(15)20-16(21)6-7-18/h2-5,8-9H,6-7H2,1H3
InChIKeyNVFQLTQYVSYYPE-UHFFFAOYSA-N
XLogP5.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.65
LogP ≤ 55.02
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

5-bromo-1-(4-bromophenyl)-2-(2-chloroethyl)-6-fluorobenzimidazole
CID 66088492
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole
CID 66095889
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(2-fluorophenyl)benzimidazole
CID 66088269
5-bromo-2-(2-chloroethyl)-6-fluoro-1-thiophen-3-ylbenzimidazole
CID 66351096
6-bromo-1-(3-bromophenyl)-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 116738653
5-bromo-2-(chloromethyl)-6-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 66085948
1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole
CID 43667361
5-bromo-2-(chloromethyl)-6-fluoro-1-phenylbenzimidazole
CID 66085949
2-(2-chloroethyl)-5-fluoro-6-methyl-1-phenylbenzimidazole
CID 103593331
1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole
CID 107614232
5-bromo-2-(chloromethyl)-1-(2-chloro-4-methylphenyl)-6-fluorobenzimidazole
CID 66088497
2-(2-chloroethyl)-1-(4-ethylphenyl)-5-methylbenzimidazole
CID 43666954

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole?
The IUPAC name of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole (CID 66088874) is 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole?
The canonical SMILES for 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole is Cc1ccc(-n2c(CCCl)nc3cc(Br)c(F)cc32)cc1.
What is the InChIKey of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole?
The InChIKey is NVFQLTQYVSYYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN2/c1-10-2-4-11(5-3-10)21-15-9-13(19)12(17)8-14(15)20-16(21)6-7-18/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole?
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole has a molecular weight of 367.65 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole is sourced from PubChem (CID 66088874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).