4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole

C16H22Cl2N2 — CID 104838352

IUPAC4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
SMILESCCC(C)CC(C)n1c(C(C)Cl)nc2c(Cl)cccc21
InChIInChI=1S/C16H22Cl2N2/c1-5-10(2)9-11(3)20-14-8-6-7-13(18)15(14)19-16(20)12(4)17/h6-8,10-12H,5,9H2,1-4H3
InChIKeyNCIRGVLJDJOKTA-UHFFFAOYSA-N
MW313.27 g/mol
LogP5.99
Rot. Bonds5

About 4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole

4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole (PubChem CID 104838352) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
PubChem CID104838352
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
SMILESCCC(C)CC(C)n1c(C(C)Cl)nc2c(Cl)cccc21
InChIInChI=1S/C16H22Cl2N2/c1-5-10(2)9-11(3)20-14-8-6-7-13(18)15(14)19-16(20)12(4)17/h6-8,10-12H,5,9H2,1-4H3
InChIKeyNCIRGVLJDJOKTA-UHFFFAOYSA-N
XLogP5.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.27
LogP ≤ 55.99
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

4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838350
4-chloro-2-(1-chloroethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 104838172
4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838349
1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 60790347
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 104837988
4-chloro-2-(1-chloroethyl)-1-(1-thiophen-2-ylethyl)benzimidazole
CID 104837676
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 113459123
2-(1-chloroethyl)-7-methyl-3-(4-methylhexan-2-yl)imidazo[4,5-b]pyridine
CID 79293898
2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole
CID 114041718
1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837361
4-chloro-2-(1-chloroethyl)-1-(2-chlorophenyl)benzimidazole
CID 104837537

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole?
The IUPAC name of 4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole (CID 104838352) is 4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole?
The canonical SMILES for 4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole is CCC(C)CC(C)n1c(C(C)Cl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole?
The InChIKey is NCIRGVLJDJOKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c1-5-10(2)9-11(3)20-14-8-6-7-13(18)15(14)19-16(20)12(4)17/h6-8,10-12H,5,9H2,1-4H3.
What are the key properties of 4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole?
4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole has a molecular weight of 313.27 g/mol, XLogP of 5.99, 5 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-(4-methylhexan-2-yl)benzimidazole is sourced from PubChem (CID 104838352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).