4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole

C17H24Cl2N2 — CID 104837916

IUPAC4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole
SMILESCC(C)(C)CC(C)(C)n1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C17H24Cl2N2/c1-16(2,3)11-17(4,5)21-13-8-6-7-12(19)15(13)20-14(21)9-10-18/h6-8H,9-11H2,1-5H3
InChIKeyRZRQLFSGEKCDTR-UHFFFAOYSA-N
MW327.30 g/mol
LogP5.64
Rot. Bonds4

About 4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole

4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole (PubChem CID 104837916) has the molecular formula C17H24Cl2N2 and a molecular weight of 327.30 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole
PubChem CID104837916
Molecular FormulaC17H24Cl2N2
Molecular Weight327.30 g/mol
Exact Mass326.13
IUPAC Name4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole
SMILESCC(C)(C)CC(C)(C)n1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C17H24Cl2N2/c1-16(2,3)11-17(4,5)21-13-8-6-7-12(19)15(13)20-14(21)9-10-18/h6-8H,9-11H2,1-5H3
InChIKeyRZRQLFSGEKCDTR-UHFFFAOYSA-N
XLogP5.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.30
LogP ≤ 55.64
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-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104838671
2-(2-chloroethyl)-4-fluoro-1-(2-methylpentan-2-yl)benzimidazole
CID 113471894
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097695
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
4-chloro-2-(2-chloroethyl)-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216958
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 104838552
4-chloro-2-(2-chloroethyl)-1-cyclobutylbenzimidazole
CID 104838040
4-chloro-2-(2-chloroethyl)-1-[(2,2-dimethylcyclopropyl)methyl]benzimidazole
CID 114109116
4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838349
4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
CID 104837444

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole (CID 104837916) is 4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole is CC(C)(C)CC(C)(C)n1c(CCCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole?
The InChIKey is RZRQLFSGEKCDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2/c1-16(2,3)11-17(4,5)21-13-8-6-7-12(19)15(13)20-14(21)9-10-18/h6-8H,9-11H2,1-5H3.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole?
4-chloro-2-(2-chloroethyl)-1-(2,4,4-trimethylpentan-2-yl)benzimidazole has a molecular weight of 327.30 g/mol, XLogP of 5.64, 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-(2,4,4-trimethylpentan-2-yl)benzimidazole is sourced from PubChem (CID 104837916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).