1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole

C16H13BrClIN2 — CID 66082034

IUPAC1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1Cc1ccccc1Br
InChIInChI=1S/C16H13BrClIN2/c1-10(18)16-20-14-8-12(19)6-7-15(14)21(16)9-11-4-2-3-5-13(11)17/h2-8,10H,9H2,1H3
InChIKeyNTSPFQMAOQAXDV-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.75
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole

1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole (PubChem CID 66082034) has the molecular formula C16H13BrClIN2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole
PubChem CID66082034
Molecular FormulaC16H13BrClIN2
Molecular Weight475.56 g/mol
Exact Mass473.90
IUPAC Name1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1Cc1ccccc1Br
InChIInChI=1S/C16H13BrClIN2/c1-10(18)16-20-14-8-12(19)6-7-15(14)21(16)9-11-4-2-3-5-13(11)17/h2-8,10H,9H2,1H3
InChIKeyNTSPFQMAOQAXDV-UHFFFAOYSA-N
XLogP5.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole
CID 66081269
2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 66080074
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 107637661
2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
CID 106375416
2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
CID 66081035
2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole
CID 115521094
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082217
3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420145
1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 63545927
6-chloro-2-(1-chloroethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 115470773
2-(1-chloroethyl)-1-(2-chlorophenyl)-5-iodobenzimidazole
CID 66081230

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole?
The IUPAC name of 1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole (CID 66082034) is 1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole is CC(Cl)c1nc2cc(I)ccc2n1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole?
The InChIKey is NTSPFQMAOQAXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClIN2/c1-10(18)16-20-14-8-12(19)6-7-15(14)21(16)9-11-4-2-3-5-13(11)17/h2-8,10H,9H2,1H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole?
1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole has a molecular weight of 475.56 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole is sourced from PubChem (CID 66082034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).