5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole

C15H19BrClFN2 — CID 66088103

IUPAC5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole
SMILESCCC(CC)(CC)n1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C15H19BrClFN2/c1-4-15(5-2,6-3)20-13-8-11(18)10(16)7-12(13)19-14(20)9-17/h7-8H,4-6,9H2,1-3H3
InChIKeyMVWCYKZKLDEBTC-UHFFFAOYSA-N
MW361.69 g/mol
LogP5.60
Rot. Bonds5

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

5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole (PubChem CID 66088103) has the molecular formula C15H19BrClFN2 and a molecular weight of 361.69 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole
PubChem CID66088103
Molecular FormulaC15H19BrClFN2
Molecular Weight361.69 g/mol
Exact Mass360.04
IUPAC Name5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole
SMILESCCC(CC)(CC)n1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C15H19BrClFN2/c1-4-15(5-2,6-3)20-13-8-11(18)10(16)7-12(13)19-14(20)9-17/h7-8H,4-6,9H2,1-3H3
InChIKeyMVWCYKZKLDEBTC-UHFFFAOYSA-N
XLogP5.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.69
LogP ≤ 55.60
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-(3-methylpentan-3-yl)benzimidazole
CID 106330234
6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738667
5-bromo-2-(chloromethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 66088261
5-bromo-2-(chloromethyl)-6-fluoro-1-phenylbenzimidazole
CID 66085949
4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66088080
6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole
CID 106330381
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 66087104
5-bromo-2-(chloromethyl)-1-(3-ethylphenyl)-6-fluorobenzimidazole
CID 66088111
5-bromo-2-(chloromethyl)-6-fluoro-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216982
5-bromo-2-(chloromethyl)-6-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 66085948
5-bromo-1-(3-chloro-5-fluorophenyl)-2-(chloromethyl)-6-fluorobenzimidazole
CID 107368490
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
CID 115357105

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole (CID 66088103) is 5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole is CCC(CC)(CC)n1c(CCl)nc2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole?
The InChIKey is MVWCYKZKLDEBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClFN2/c1-4-15(5-2,6-3)20-13-8-11(18)10(16)7-12(13)19-14(20)9-17/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole?
5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole has a molecular weight of 361.69 g/mol, XLogP of 5.60, 5 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-ethylpentan-3-yl)-6-fluorobenzimidazole is sourced from PubChem (CID 66088103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).