4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole

C16H20Cl2N2 — CID 104837645

IUPAC4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
SMILESCC1CCCC(n2c(C(C)Cl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C16H20Cl2N2/c1-10-5-3-6-12(9-10)20-14-8-4-7-13(18)15(14)19-16(20)11(2)17/h4,7-8,10-12H,3,5-6,9H2,1-2H3
InChIKeyHOYNOMZVCSBHSU-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.74
Rot. Bonds2

About 4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole

4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole (PubChem CID 104837645) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
PubChem CID104837645
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Name4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
SMILESCC1CCCC(n2c(C(C)Cl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C16H20Cl2N2/c1-10-5-3-6-12(9-10)20-14-8-4-7-13(18)15(14)19-16(20)11(2)17/h4,7-8,10-12H,3,5-6,9H2,1-2H3
InChIKeyHOYNOMZVCSBHSU-UHFFFAOYSA-N
XLogP5.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.74
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-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole?
The IUPAC name of 4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole (CID 104837645) is 4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole is CC1CCCC(n2c(C(C)Cl)nc3c(Cl)cccc32)C1.
What is the InChIKey of 4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole?
The InChIKey is HOYNOMZVCSBHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2/c1-10-5-3-6-12(9-10)20-14-8-4-7-13(18)15(14)19-16(20)11(2)17/h4,7-8,10-12H,3,5-6,9H2,1-2H3.
What are the key properties of 4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole?
4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole has a molecular weight of 311.26 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole is sourced from PubChem (CID 104837645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).