5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole

C12H14BrClN2 — CID 43666134

IUPAC5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole
SMILESCC(Cl)c1nc2cc(Br)ccc2n1C(C)C
InChIInChI=1S/C12H14BrClN2/c1-7(2)16-11-5-4-9(13)6-10(11)15-12(16)8(3)14/h4-8H,1-3H3
InChIKeyCYLAYLNWCPNGJO-UHFFFAOYSA-N
MW301.62 g/mol
LogP4.68
Rot. Bonds2

About 5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole

5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole (PubChem CID 43666134) has the molecular formula C12H14BrClN2 and a molecular weight of 301.62 g/mol. Its IUPAC name is 5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole
PubChem CID43666134
Molecular FormulaC12H14BrClN2
Molecular Weight301.62 g/mol
Exact Mass300.00
IUPAC Name5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole
SMILESCC(Cl)c1nc2cc(Br)ccc2n1C(C)C
InChIInChI=1S/C12H14BrClN2/c1-7(2)16-11-5-4-9(13)6-10(11)15-12(16)8(3)14/h4-8H,1-3H3
InChIKeyCYLAYLNWCPNGJO-UHFFFAOYSA-N
XLogP4.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.62
LogP ≤ 54.68
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

5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93258606
1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-2-methylbutan-1-amine
CID 60783637
2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93257413
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propan-2-ylbenzimidazole
CID 116738566
6-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)heptan-2-amine
CID 65284180
1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 54920160
ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate
CID 79480803
5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole
CID 83018640
5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
CID 79778425
5-bromo-2-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)benzimidazole
CID 43667557
5-bromo-2-(1-chloroethyl)-1-(2,4-dichlorophenyl)benzimidazole
CID 43667284
5-bromo-2-(1-chloroethyl)-1-(2,3-dichlorophenyl)benzimidazole
CID 43667186

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole?
The IUPAC name of 5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole (CID 43666134) is 5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole?
The canonical SMILES for 5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole is CC(Cl)c1nc2cc(Br)ccc2n1C(C)C.
What is the InChIKey of 5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole?
The InChIKey is CYLAYLNWCPNGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2/c1-7(2)16-11-5-4-9(13)6-10(11)15-12(16)8(3)14/h4-8H,1-3H3.
What are the key properties of 5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole?
5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole has a molecular weight of 301.62 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 43666134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).