5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole

C16H13Br2ClN2 — CID 60780183

IUPAC5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
SMILESClCCc1nc2cc(Br)ccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C16H13Br2ClN2/c17-12-3-1-11(2-4-12)10-21-15-6-5-13(18)9-14(15)20-16(21)7-8-19/h1-6,9H,7-8,10H2
InChIKeyQYZKELUGFDNIEE-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.39
Rot. Bonds4

About 5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole

5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole (PubChem CID 60780183) has the molecular formula C16H13Br2ClN2 and a molecular weight of 428.56 g/mol. Its IUPAC name is 5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
PubChem CID60780183
Molecular FormulaC16H13Br2ClN2
Molecular Weight428.56 g/mol
Exact Mass425.91
IUPAC Name5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
SMILESClCCc1nc2cc(Br)ccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C16H13Br2ClN2/c17-12-3-1-11(2-4-12)10-21-15-6-5-13(18)9-14(15)20-16(21)7-8-19/h1-6,9H,7-8,10H2
InChIKeyQYZKELUGFDNIEE-UHFFFAOYSA-N
XLogP5.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.39
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-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
CID 62990728
5-bromo-2-(2-chloroethyl)-1-(pyridin-3-ylmethyl)benzimidazole
CID 43666644
5-bromo-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 43666409
5-bromo-2-(2-chloroethyl)-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106897013
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 63823547
5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole
CID 63547204
6-bromo-2-(2-chloroethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 65345066
5-bromo-2-(2-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479132
5-bromo-2-(2-chloroethyl)-1-(3-ethoxypropyl)benzimidazole
CID 43666524
5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 63330507
5-bromo-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817166

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole?
The IUPAC name of 5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole (CID 60780183) is 5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole.
What is the SMILES notation for 5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole?
The canonical SMILES for 5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole is ClCCc1nc2cc(Br)ccc2n1Cc1ccc(Br)cc1.
What is the InChIKey of 5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole?
The InChIKey is QYZKELUGFDNIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClN2/c17-12-3-1-11(2-4-12)10-21-15-6-5-13(18)9-14(15)20-16(21)7-8-19/h1-6,9H,7-8,10H2.
What are the key properties of 5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole?
5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole has a molecular weight of 428.56 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole is sourced from PubChem (CID 60780183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).