5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole

C14H18Cl2N2 — CID 114174442

IUPAC5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole
SMILESCCC(C)(CC)n1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C14H18Cl2N2/c1-4-14(3,5-2)18-12-7-6-10(16)8-11(12)17-13(18)9-15/h6-8H,4-5,9H2,1-3H3
InChIKeyLFFKYCGWKCMWTP-UHFFFAOYSA-N
MW285.22 g/mol
LogP4.96
Rot. Bonds4

About 5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole

5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole (PubChem CID 114174442) has the molecular formula C14H18Cl2N2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole
PubChem CID114174442
Molecular FormulaC14H18Cl2N2
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole
SMILESCCC(C)(CC)n1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C14H18Cl2N2/c1-4-14(3,5-2)18-12-7-6-10(16)8-11(12)17-13(18)9-15/h6-8H,4-5,9H2,1-3H3
InChIKeyLFFKYCGWKCMWTP-UHFFFAOYSA-N
XLogP4.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 54.96
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)-5-methyl-1-(3-methylpentan-3-yl)benzimidazole
CID 114174450
6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole
CID 106330381
5-bromo-2-(chloromethyl)-6-fluoro-1-(3-methylpentan-3-yl)benzimidazole
CID 106330234
3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097630
5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104829067
2-(2-chloroethyl)-1-(3-methylpentan-3-yl)imidazo[4,5-c]pyridine
CID 106330443
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
CID 28819102
5-chloro-2-(chloromethyl)-1-(2-methylcyclopentyl)benzimidazole
CID 55172239
5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
CID 54935133
5-chloro-2-ethyl-1-propylbenzimidazole
CID 46310723
1-(4-bromophenyl)-5-chloro-2-(chloromethyl)benzimidazole
CID 43659727

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole (CID 114174442) is 5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole is CCC(C)(CC)n1c(CCl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole?
The InChIKey is LFFKYCGWKCMWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2/c1-4-14(3,5-2)18-12-7-6-10(16)8-11(12)17-13(18)9-15/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole?
5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole has a molecular weight of 285.22 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole is sourced from PubChem (CID 114174442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).