2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole

C16H22ClFN2 — CID 107817146

IUPAC2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole
SMILESCCCCC(CC)Cn1c(CCl)nc2c(F)cccc21
InChIInChI=1S/C16H22ClFN2/c1-3-5-7-12(4-2)11-20-14-9-6-8-13(18)16(14)19-15(20)10-17/h6,8-9,12H,3-5,7,10-11H2,1-2H3
InChIKeyVEBXBPLMFLLFIJ-UHFFFAOYSA-N
MW296.82 g/mol
LogP5.13
Rot. Bonds7

About 2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole

2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole (PubChem CID 107817146) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole
PubChem CID107817146
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole
SMILESCCCCC(CC)Cn1c(CCl)nc2c(F)cccc21
InChIInChI=1S/C16H22ClFN2/c1-3-5-7-12(4-2)11-20-14-9-6-8-13(18)16(14)19-15(20)10-17/h6,8-9,12H,3-5,7,10-11H2,1-2H3
InChIKeyVEBXBPLMFLLFIJ-UHFFFAOYSA-N
XLogP5.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.82
LogP ≤ 55.13
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

2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
CID 54920921
4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817172
2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole
CID 107817185
2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole
CID 60789840
2-(chloromethyl)-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 60789839
2-(chloromethyl)-3-(2-ethylhexyl)imidazo[4,5-b]pyridine
CID 114004330
5-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817122
2-(chloromethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414406
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 80686060
2-(chloromethyl)-4-fluoro-1-(2-pyridin-2-ylethyl)benzimidazole
CID 60789969
2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326562

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole (CID 107817146) is 2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole is CCCCC(CC)Cn1c(CCl)nc2c(F)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole?
The InChIKey is VEBXBPLMFLLFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-3-5-7-12(4-2)11-20-14-9-6-8-13(18)16(14)19-15(20)10-17/h6,8-9,12H,3-5,7,10-11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole?
2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole has a molecular weight of 296.82 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole is sourced from PubChem (CID 107817146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).