5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole

C14H15Cl3N2 — CID 113479149

IUPAC5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
SMILESClCc1nc2cc(Cl)c(Cl)cc2n1CCC1CCC1
InChIInChI=1S/C14H15Cl3N2/c15-8-14-18-12-6-10(16)11(17)7-13(12)19(14)5-4-9-2-1-3-9/h6-7,9H,1-5,8H2
InChIKeyRKEHZHWEKYXXDB-UHFFFAOYSA-N
MW317.65 g/mol
LogP5.27
Rot. Bonds4

About 5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole

5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole (PubChem CID 113479149) has the molecular formula C14H15Cl3N2 and a molecular weight of 317.65 g/mol. Its IUPAC name is 5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
PubChem CID113479149
Molecular FormulaC14H15Cl3N2
Molecular Weight317.65 g/mol
Exact Mass316.03
IUPAC Name5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
SMILESClCc1nc2cc(Cl)c(Cl)cc2n1CCC1CCC1
InChIInChI=1S/C14H15Cl3N2/c15-8-14-18-12-6-10(16)11(17)7-13(12)19(14)5-4-9-2-1-3-9/h6-7,9H,1-5,8H2
InChIKeyRKEHZHWEKYXXDB-UHFFFAOYSA-N
XLogP5.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.65
LogP ≤ 55.27
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

5-chloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479127
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
CID 113479138
5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521028
5-bromo-2-(2-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479132
2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole
CID 63545394
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
6-bromo-2-(2-chloroethyl)-1-(2-cyclohexylethyl)benzimidazole
CID 65344662
5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
CID 66088881
5-chloro-1-(2-cyclohexylethyl)-6-fluorobenzimidazol-2-amine
CID 66078119
2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate
CID 83203162
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5,6-dimethoxybenzimidazole
CID 83003902

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole?
The IUPAC name of 5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole (CID 113479149) is 5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole is ClCc1nc2cc(Cl)c(Cl)cc2n1CCC1CCC1.
What is the InChIKey of 5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole?
The InChIKey is RKEHZHWEKYXXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2/c15-8-14-18-12-6-10(16)11(17)7-13(12)19(14)5-4-9-2-1-3-9/h6-7,9H,1-5,8H2.
What are the key properties of 5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole?
5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole has a molecular weight of 317.65 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole is sourced from PubChem (CID 113479149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).