6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole

C14H18BrClN2 — CID 65345209

IUPAC6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole
SMILESCCCC(C)n1c(C(C)Cl)nc2ccc(Br)cc21
InChIInChI=1S/C14H18BrClN2/c1-4-5-9(2)18-13-8-11(15)6-7-12(13)17-14(18)10(3)16/h6-10H,4-5H2,1-3H3
InChIKeyHOKCMHQXZNPECW-UHFFFAOYSA-N
MW329.67 g/mol
LogP5.46
Rot. Bonds4

About 6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole

6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole (PubChem CID 65345209) has the molecular formula C14H18BrClN2 and a molecular weight of 329.67 g/mol. Its IUPAC name is 6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole.

Molecular Properties

Compound Name6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole
PubChem CID65345209
Molecular FormulaC14H18BrClN2
Molecular Weight329.67 g/mol
Exact Mass328.03
IUPAC Name6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole
SMILESCCCC(C)n1c(C(C)Cl)nc2ccc(Br)cc21
InChIInChI=1S/C14H18BrClN2/c1-4-5-9(2)18-13-8-11(15)6-7-12(13)17-14(18)10(3)16/h6-10H,4-5H2,1-3H3
InChIKeyHOKCMHQXZNPECW-UHFFFAOYSA-N
XLogP5.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.67
LogP ≤ 55.46
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 6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole?
The IUPAC name of 6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole (CID 65345209) is 6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole.
What is the SMILES notation for 6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole?
The canonical SMILES for 6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole is CCCC(C)n1c(C(C)Cl)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole?
The InChIKey is HOKCMHQXZNPECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2/c1-4-5-9(2)18-13-8-11(15)6-7-12(13)17-14(18)10(3)16/h6-10H,4-5H2,1-3H3.
What are the key properties of 6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole?
6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole has a molecular weight of 329.67 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole is sourced from PubChem (CID 65345209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).