2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole

C16H22ClFN2 — CID 115326584

IUPAC2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
SMILESCC(C)CCCCn1c(C(C)Cl)nc2c(F)cccc21
InChIInChI=1S/C16H22ClFN2/c1-11(2)7-4-5-10-20-14-9-6-8-13(18)15(14)19-16(20)12(3)17/h6,8-9,11-12H,4-5,7,10H2,1-3H3
InChIKeyAIRILTGDYBBLLC-UHFFFAOYSA-N
MW296.82 g/mol
LogP5.30
Rot. Bonds6

About 2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole

2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole (PubChem CID 115326584) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
PubChem CID115326584
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
SMILESCC(C)CCCCn1c(C(C)Cl)nc2c(F)cccc21
InChIInChI=1S/C16H22ClFN2/c1-11(2)7-4-5-10-20-14-9-6-8-13(18)15(14)19-16(20)12(3)17/h6,8-9,11-12H,4-5,7,10H2,1-3H3
InChIKeyAIRILTGDYBBLLC-UHFFFAOYSA-N
XLogP5.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.82
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82943672
4-fluoro-1-(7-methyloctyl)benzimidazol-2-amine
CID 107816932
2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326562
2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole
CID 106005319
2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole
CID 79360643
2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 61461290
2-(1-chloroethyl)-4-fluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 60789844
2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 62844720
2-(1-chloroethyl)-1-(cyclopentylmethyl)-4-fluorobenzimidazole
CID 60790255
2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60903372
2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63712999

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole (CID 115326584) is 2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole is CC(C)CCCCn1c(C(C)Cl)nc2c(F)cccc21.
What is the InChIKey of 2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole?
The InChIKey is AIRILTGDYBBLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-11(2)7-4-5-10-20-14-9-6-8-13(18)15(14)19-16(20)12(3)17/h6,8-9,11-12H,4-5,7,10H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole?
2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole has a molecular weight of 296.82 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole is sourced from PubChem (CID 115326584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).