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

C16H20Cl2N2 — CID 104837648

IUPAC4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
SMILESClCCc1nc2c(Cl)cccc2n1CC1CCCCC1
InChIInChI=1S/C16H20Cl2N2/c17-10-9-15-19-16-13(18)7-4-8-14(16)20(15)11-12-5-2-1-3-6-12/h4,7-8,12H,1-3,5-6,9-11H2
InChIKeyIPEBAXNWAKZRDU-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.05
Rot. Bonds4

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

4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole (PubChem CID 104837648) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
PubChem CID104837648
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Name4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
SMILESClCCc1nc2c(Cl)cccc2n1CC1CCCCC1
InChIInChI=1S/C16H20Cl2N2/c17-10-9-15-19-16-13(18)7-4-8-14(16)20(15)11-12-5-2-1-3-6-12/h4,7-8,12H,1-3,5-6,9-11H2
InChIKeyIPEBAXNWAKZRDU-UHFFFAOYSA-N
XLogP5.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole (CID 104837648) is 4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole is ClCCc1nc2c(Cl)cccc2n1CC1CCCCC1.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole?
The InChIKey is IPEBAXNWAKZRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2/c17-10-9-15-19-16-13(18)7-4-8-14(16)20(15)11-12-5-2-1-3-6-12/h4,7-8,12H,1-3,5-6,9-11H2.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole?
4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole has a molecular weight of 311.26 g/mol, XLogP of 5.05, 4 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-(cyclohexylmethyl)benzimidazole is sourced from PubChem (CID 104837648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).