5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole

C14H18Cl2N2 — CID 104829067

IUPAC5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
SMILESCC(n1c(CCl)nc2cc(Cl)ccc21)C(C)(C)C
InChIInChI=1S/C14H18Cl2N2/c1-9(14(2,3)4)18-12-6-5-10(16)7-11(12)17-13(18)8-15/h5-7,9H,8H2,1-4H3
InChIKeyUHSAPFPGLOMZOM-UHFFFAOYSA-N
MW285.22 g/mol
LogP5.04
Rot. Bonds2

About 5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole

5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole (PubChem CID 104829067) has the molecular formula C14H18Cl2N2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
PubChem CID104829067
Molecular FormulaC14H18Cl2N2
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
SMILESCC(n1c(CCl)nc2cc(Cl)ccc21)C(C)(C)C
InChIInChI=1S/C14H18Cl2N2/c1-9(14(2,3)4)18-12-6-5-10(16)7-11(12)17-13(18)8-15/h5-7,9H,8H2,1-4H3
InChIKeyUHSAPFPGLOMZOM-UHFFFAOYSA-N
XLogP5.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.22
LogP ≤ 55.04
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 5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole (CID 104829067) is 5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole is CC(n1c(CCl)nc2cc(Cl)ccc21)C(C)(C)C.
What is the InChIKey of 5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole?
The InChIKey is UHSAPFPGLOMZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2/c1-9(14(2,3)4)18-12-6-5-10(16)7-11(12)17-13(18)8-15/h5-7,9H,8H2,1-4H3.
What are the key properties of 5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole?
5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole has a molecular weight of 285.22 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole is sourced from PubChem (CID 104829067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).