4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole

C17H24Cl2N2 — CID 107817172

IUPAC4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
SMILESCCCCC(CC)Cn1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C17H24Cl2N2/c1-3-5-7-13(4-2)12-21-15-9-6-8-14(19)17(15)20-16(21)10-11-18/h6,8-9,13H,3-5,7,10-12H2,1-2H3
InChIKeyWPTATWVGAUROQG-UHFFFAOYSA-N
MW327.30 g/mol
LogP5.69
Rot. Bonds8

About 4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole

4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole (PubChem CID 107817172) has the molecular formula C17H24Cl2N2 and a molecular weight of 327.30 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
PubChem CID107817172
Molecular FormulaC17H24Cl2N2
Molecular Weight327.30 g/mol
Exact Mass326.13
IUPAC Name4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
SMILESCCCCC(CC)Cn1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C17H24Cl2N2/c1-3-5-7-13(4-2)12-21-15-9-6-8-14(19)17(15)20-16(21)10-11-18/h6,8-9,13H,3-5,7,10-12H2,1-2H3
InChIKeyWPTATWVGAUROQG-UHFFFAOYSA-N
XLogP5.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.30
LogP ≤ 55.69
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

4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole
CID 107817146
5-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817122
5-bromo-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817166
2-(2-chloroethyl)-3-(2-ethylhexyl)-7-methylimidazo[4,5-b]pyridine
CID 107817140
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 104837980
4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
CID 104837714
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 104838552
4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838349

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole (CID 107817172) is 4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole is CCCCC(CC)Cn1c(CCCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
The InChIKey is WPTATWVGAUROQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2/c1-3-5-7-13(4-2)12-21-15-9-6-8-14(19)17(15)20-16(21)10-11-18/h6,8-9,13H,3-5,7,10-12H2,1-2H3.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole has a molecular weight of 327.30 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole is sourced from PubChem (CID 107817172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).