5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole

C16H13BrClFN2 — CID 66088111

IUPAC5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole
SMILESCCc1cccc(-n2c(CCl)nc3cc(Br)c(F)cc32)c1
InChIInChI=1S/C16H13BrClFN2/c1-2-10-4-3-5-11(6-10)21-15-8-13(19)12(17)7-14(15)20-16(21)9-18/h3-8H,2,9H2,1H3
InChIKeyRMBIDEMTNVFMSS-UHFFFAOYSA-N
MW367.65 g/mol
LogP5.23
Rot. Bonds3

About 5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole

5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole (PubChem CID 66088111) has the molecular formula C16H13BrClFN2 and a molecular weight of 367.65 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole
PubChem CID66088111
Molecular FormulaC16H13BrClFN2
Molecular Weight367.65 g/mol
Exact Mass365.99
IUPAC Name5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole
SMILESCCc1cccc(-n2c(CCl)nc3cc(Br)c(F)cc32)c1
InChIInChI=1S/C16H13BrClFN2/c1-2-10-4-3-5-11(6-10)21-15-8-13(19)12(17)7-14(15)20-16(21)9-18/h3-8H,2,9H2,1H3
InChIKeyRMBIDEMTNVFMSS-UHFFFAOYSA-N
XLogP5.23
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 ≤ 55.23
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-2-(chloromethyl)-6-fluoro-1-phenylbenzimidazole
CID 66085949
5-bromo-1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)-6-fluorobenzimidazole
CID 107601623
5-bromo-2-(chloromethyl)-6-fluoro-1-(3-fluoro-2-methylphenyl)benzimidazole
CID 66087694
5-bromo-2-(chloromethyl)-6-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 66085948
6-bromo-2-(chloromethyl)-1-(2,6-dibromophenyl)-5-fluorobenzimidazole
CID 107601497
5-bromo-1-(3-chloro-5-fluorophenyl)-2-(chloromethyl)-6-fluorobenzimidazole
CID 107368490
6-bromo-1-(3-bromophenyl)-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 116738653
5-bromo-2-(chloromethyl)-1-(2,5-dichlorophenyl)-6-fluorobenzimidazole
CID 66087106
1-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-6-fluoro-5-iodobenzimidazole
CID 104780041
5-bromo-2-(chloromethyl)-1-(2-chloro-4-methylphenyl)-6-fluorobenzimidazole
CID 66088497
6-bromo-2-(chloromethyl)-5-fluoro-1-(2-methylphenyl)benzimidazole
CID 116738729
2-(chloromethyl)-5-fluoro-1-(3-iodophenyl)-6-methylbenzimidazole
CID 103593303

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole (CID 66088111) is 5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole is CCc1cccc(-n2c(CCl)nc3cc(Br)c(F)cc32)c1.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole?
The InChIKey is RMBIDEMTNVFMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN2/c1-2-10-4-3-5-11(6-10)21-15-8-13(19)12(17)7-14(15)20-16(21)9-18/h3-8H,2,9H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole?
5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole has a molecular weight of 367.65 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole is sourced from PubChem (CID 66088111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).