6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole

C12H13BrClFN2S — CID 116739118

IUPAC6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole
SMILESCSCCCn1c(CCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H13BrClFN2S/c1-18-4-2-3-17-11-5-8(13)9(15)6-10(11)16-12(17)7-14/h5-6H,2-4,7H2,1H3
InChIKeyTZYWFJXWLQEXAI-UHFFFAOYSA-N
MW351.67 g/mol
LogP4.43
Rot. Bonds5

About 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole

6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole (PubChem CID 116739118) has the molecular formula C12H13BrClFN2S and a molecular weight of 351.67 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole
PubChem CID116739118
Molecular FormulaC12H13BrClFN2S
Molecular Weight351.67 g/mol
Exact Mass349.97
IUPAC Name6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole
SMILESCSCCCn1c(CCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H13BrClFN2S/c1-18-4-2-3-17-11-5-8(13)9(15)6-10(11)16-12(17)7-14/h5-6H,2-4,7H2,1H3
InChIKeyTZYWFJXWLQEXAI-UHFFFAOYSA-N
XLogP4.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.67
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959546
6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine
CID 116738528
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole
CID 116739317
4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66088080
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 66087104
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
6-bromo-2-(chloromethyl)-5-fluoro-1-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole
CID 106105831
6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 116739016
5-[2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420407
5-[2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407214
6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738667
1-[[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105419419

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole (CID 116739118) is 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole is CSCCCn1c(CCl)nc2cc(F)c(Br)cc21.
What is the InChIKey of 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole?
The InChIKey is TZYWFJXWLQEXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFN2S/c1-18-4-2-3-17-11-5-8(13)9(15)6-10(11)16-12(17)7-14/h5-6H,2-4,7H2,1H3.
What are the key properties of 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole?
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole has a molecular weight of 351.67 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole is sourced from PubChem (CID 116739118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).