1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole

C16H13BrClFN2 — CID 104780083

IUPAC1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(CCCl)n(-c3ccc(F)c(Br)c3)c12
InChIInChI=1S/C16H13BrClFN2/c1-10-3-2-4-14-16(10)21(15(20-14)7-8-18)11-5-6-13(19)12(17)9-11/h2-6,9H,7-8H2,1H3
InChIKeyVDWQDPADLAECEG-UHFFFAOYSA-N
MW367.65 g/mol
LogP5.02
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole

1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole (PubChem CID 104780083) has the molecular formula C16H13BrClFN2 and a molecular weight of 367.65 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
PubChem CID104780083
Molecular FormulaC16H13BrClFN2
Molecular Weight367.65 g/mol
Exact Mass365.99
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(CCCl)n(-c3ccc(F)c(Br)c3)c12
InChIInChI=1S/C16H13BrClFN2/c1-10-3-2-4-14-16(10)21(15(20-14)7-8-18)11-5-6-13(19)12(17)9-11/h2-6,9H,7-8H2,1H3
InChIKeyVDWQDPADLAECEG-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

1-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-7-methylbenzimidazole
CID 104780082
1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553491
1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553755
1-(2-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552908
3-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)imidazo[4,5-b]pyridine
CID 104780032
2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole
CID 107601522
7-chloro-2-(2-chloroethyl)-1-(3,4-difluorophenyl)benzimidazole
CID 43666940
2-(2-chloroethyl)-1-(3-ethylphenyl)-7-methylbenzimidazole
CID 115552870
2-(2-chloroethyl)-1-(2,4-dichlorophenyl)-7-methylbenzimidazole
CID 115552924
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole
CID 66088874
2-(2-chloroethyl)-1-(4-chlorophenyl)-6,7-difluorobenzimidazole
CID 63545911
2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole
CID 115552991

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole (CID 104780083) is 1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole is Cc1cccc2nc(CCCl)n(-c3ccc(F)c(Br)c3)c12.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
The InChIKey is VDWQDPADLAECEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN2/c1-10-3-2-4-14-16(10)21(15(20-14)7-8-18)11-5-6-13(19)12(17)9-11/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole 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 1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole is sourced from PubChem (CID 104780083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).