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

C17H24Cl2N2 — CID 107817174

IUPAC7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole
SMILESCCCCC(CC)Cn1c(C(C)Cl)nc2cccc(Cl)c21
InChIInChI=1S/C17H24Cl2N2/c1-4-6-8-13(5-2)11-21-16-14(19)9-7-10-15(16)20-17(21)12(3)18/h7,9-10,12-13H,4-6,8,11H2,1-3H3
InChIKeyHBIYRJYXEMXAJJ-UHFFFAOYSA-N
MW327.30 g/mol
LogP6.21
Rot. Bonds7

About 7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole

7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole (PubChem CID 107817174) has the molecular formula C17H24Cl2N2 and a molecular weight of 327.30 g/mol. Its IUPAC name is 7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole.

Molecular Properties

Compound Name7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole
PubChem CID107817174
Molecular FormulaC17H24Cl2N2
Molecular Weight327.30 g/mol
Exact Mass326.13
IUPAC Name7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole
SMILESCCCCC(CC)Cn1c(C(C)Cl)nc2cccc(Cl)c21
InChIInChI=1S/C17H24Cl2N2/c1-4-6-8-13(5-2)11-21-16-14(19)9-7-10-15(16)20-17(21)12(3)18/h7,9-10,12-13H,4-6,8,11H2,1-3H3
InChIKeyHBIYRJYXEMXAJJ-UHFFFAOYSA-N
XLogP6.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.30
LogP ≤ 56.21
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

7-chloro-2-(1-chloroethyl)-1-(2-methylbutyl)benzimidazole
CID 55221624
2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817160
7-chloro-2-(1-chloroethyl)-1-pentylbenzimidazole
CID 43666215
7-chloro-2-[(1S)-1-chloroethyl]-1-ethylbenzimidazole
CID 93303287
7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole
CID 82944116
7-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)benzimidazole
CID 63544860
3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666503
7-chloro-2-(1-chloroethyl)-1-(2,2-dimethylbutyl)benzimidazole
CID 103463020
N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine
CID 106004805
7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959987
5-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240470
4-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863795

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
The IUPAC name of 7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole (CID 107817174) is 7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole.
What is the SMILES notation for 7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
The canonical SMILES for 7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole is CCCCC(CC)Cn1c(C(C)Cl)nc2cccc(Cl)c21.
What is the InChIKey of 7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
The InChIKey is HBIYRJYXEMXAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2/c1-4-6-8-13(5-2)11-21-16-14(19)9-7-10-15(16)20-17(21)12(3)18/h7,9-10,12-13H,4-6,8,11H2,1-3H3.
What are the key properties of 7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole has a molecular weight of 327.30 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole is sourced from PubChem (CID 107817174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).