1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole

C14H7BrCl3FN2 — CID 107791831

IUPAC1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole
SMILESFc1cccc2c1nc(CCl)n2-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H7BrCl3FN2/c15-7-4-5-9(13(18)12(7)17)21-10-3-1-2-8(19)14(10)20-11(21)6-16/h1-5H,6H2
InChIKeyOERSHYJLEDCKEY-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.97
Rot. Bonds2

About 1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole

1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole (PubChem CID 107791831) has the molecular formula C14H7BrCl3FN2 and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole
PubChem CID107791831
Molecular FormulaC14H7BrCl3FN2
Molecular Weight408.49 g/mol
Exact Mass405.88
IUPAC Name1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole
SMILESFc1cccc2c1nc(CCl)n2-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H7BrCl3FN2/c15-7-4-5-9(13(18)12(7)17)21-10-3-1-2-8(19)14(10)20-11(21)6-16/h1-5H,6H2
InChIKeyOERSHYJLEDCKEY-UHFFFAOYSA-N
XLogP5.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-fluorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole
CID 107638125
1-(2-bromo-6-chloro-4-fluorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole
CID 107614166
1-(4-bromo-2,6-difluorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole
CID 65499437
1-(5-bromo-2,4-difluorophenyl)-4-chloro-2-(chloromethyl)benzimidazole
CID 102854323
2-(chloromethyl)-1-(2-chloro-5-methylphenyl)-4-fluorobenzimidazole
CID 107637832
2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-6-fluorobenzonitrile
CID 60789752
2-(chloromethyl)-1-(2-chloro-6-methylphenyl)-4-fluorobenzimidazole
CID 66251217
4-chloro-2-(chloromethyl)-1-(2,5-dibromophenyl)benzimidazole
CID 104837784
2-(2-chloroethyl)-1-(4-chloro-2-fluorophenyl)-4-fluorobenzimidazole
CID 63544886
4-chloro-1-(3-chloro-2-fluorophenyl)-2-(chloromethyl)benzimidazole
CID 104837582
2-(2-chloroethyl)-1-(2-chloro-4-fluorophenyl)-4-fluorobenzimidazole
CID 60789995
1-(2-bromo-5-chlorophenyl)-2-(chloromethyl)-4,6-difluorobenzimidazole
CID 115509666

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole?
The IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole (CID 107791831) is 1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole.
What is the SMILES notation for 1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole?
The canonical SMILES for 1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole is Fc1cccc2c1nc(CCl)n2-c1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole?
The InChIKey is OERSHYJLEDCKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrCl3FN2/c15-7-4-5-9(13(18)12(7)17)21-10-3-1-2-8(19)14(10)20-11(21)6-16/h1-5H,6H2.
What are the key properties of 1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole?
1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole has a molecular weight of 408.49 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichlorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole is sourced from PubChem (CID 107791831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).