1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole

C15H10BrCl2FN2 — CID 66111591

IUPAC1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole
SMILESFc1cc2c(cc1Cl)nc(CCl)n2Cc1ccc(Br)cc1
InChIInChI=1S/C15H10BrCl2FN2/c16-10-3-1-9(2-4-10)8-21-14-6-12(19)11(18)5-13(14)20-15(21)7-17/h1-6H,7-8H2
InChIKeyKURQZTPXIKXFDS-UHFFFAOYSA-N
MW388.07 g/mol
LogP5.38
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole

1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole (PubChem CID 66111591) has the molecular formula C15H10BrCl2FN2 and a molecular weight of 388.07 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole
PubChem CID66111591
Molecular FormulaC15H10BrCl2FN2
Molecular Weight388.07 g/mol
Exact Mass385.94
IUPAC Name1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole
SMILESFc1cc2c(cc1Cl)nc(CCl)n2Cc1ccc(Br)cc1
InChIInChI=1S/C15H10BrCl2FN2/c16-10-3-1-9(2-4-10)8-21-14-6-12(19)11(18)5-13(14)20-15(21)7-17/h1-6H,7-8H2
InChIKeyKURQZTPXIKXFDS-UHFFFAOYSA-N
XLogP5.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.07
LogP ≤ 55.38
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-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole
CID 63547204
3-[[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81176870
2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66100414
4-[[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,3-thiazole
CID 66112596
6-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methyl]benzimidazole
CID 65344878
5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
5-bromo-2-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]benzimidazole
CID 63795004
1-(2-bromophenyl)-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole
CID 66111396
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine
CID 66112168
6-bromo-1-(4-chloro-3-fluorophenyl)-2-(chloromethyl)benzimidazole
CID 65346271
2-(chloromethyl)-6-fluoro-1-[(3-fluorophenyl)methyl]-5-iodobenzimidazole
CID 66100212

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole (CID 66111591) is 1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole is Fc1cc2c(cc1Cl)nc(CCl)n2Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole?
The InChIKey is KURQZTPXIKXFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2FN2/c16-10-3-1-9(2-4-10)8-21-14-6-12(19)11(18)5-13(14)20-15(21)7-17/h1-6H,7-8H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole?
1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole has a molecular weight of 388.07 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole is sourced from PubChem (CID 66111591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).