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

C16H22Cl2N2 — CID 104838349

IUPAC4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
SMILESCCC(C)CC(C)n1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C16H22Cl2N2/c1-4-11(2)10-12(3)20-14-7-5-6-13(18)16(14)19-15(20)8-9-17/h5-7,11-12H,4,8-10H2,1-3H3
InChIKeyRTSJBFPXNMIJGT-UHFFFAOYSA-N
MW313.27 g/mol
LogP5.47
Rot. Bonds6

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

4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole (PubChem CID 104838349) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
PubChem CID104838349
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
SMILESCCC(C)CC(C)n1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C16H22Cl2N2/c1-4-11(2)10-12(3)20-14-7-5-6-13(18)16(14)19-15(20)8-9-17/h5-7,11-12H,4,8-10H2,1-3H3
InChIKeyRTSJBFPXNMIJGT-UHFFFAOYSA-N
XLogP5.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.27
LogP ≤ 55.47
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-(4-methylhexan-2-yl)benzimidazole
CID 104838352
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 104837887
1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837361
4-chloro-2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104838671
4-chloro-2-(2-chloroethyl)-1-(1-thiophen-2-ylpropan-2-yl)benzimidazole
CID 104838120
4-chloro-2-(2-chloroethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole
CID 104838313
2-(2-chloroethyl)-7-methyl-1-(4-methylhexan-2-yl)benzimidazole
CID 115553640
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 104838576

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole (CID 104838349) is 4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole is CCC(C)CC(C)n1c(CCCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole?
The InChIKey is RTSJBFPXNMIJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c1-4-11(2)10-12(3)20-14-7-5-6-13(18)16(14)19-15(20)8-9-17/h5-7,11-12H,4,8-10H2,1-3H3.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole?
4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole has a molecular weight of 313.27 g/mol, XLogP of 5.47, 6 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-(4-methylhexan-2-yl)benzimidazole is sourced from PubChem (CID 104838349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).