6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid

C15H9BrClFN2O3 — CID 141164513

IUPAC6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
SMILESCn1cnc2c(F)c(Oc3ccc(Br)cc3Cl)c(C(=O)O)cc21
InChIInChI=1S/C15H9BrClFN2O3/c1-20-6-19-13-10(20)5-8(15(21)22)14(12(13)18)23-11-3-2-7(16)4-9(11)17/h2-6H,1H3,(H,21,22)
InChIKeyPQKRAGWEUYTROO-UHFFFAOYSA-N
MW399.60 g/mol
LogP4.62
Rot. Bonds3

About 6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid

6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 141164513) has the molecular formula C15H9BrClFN2O3 and a molecular weight of 399.60 g/mol. Its IUPAC name is 6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
PubChem CID141164513
Molecular FormulaC15H9BrClFN2O3
Molecular Weight399.60 g/mol
Exact Mass397.95
IUPAC Name6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
SMILESCn1cnc2c(F)c(Oc3ccc(Br)cc3Cl)c(C(=O)O)cc21
InChIInChI=1S/C15H9BrClFN2O3/c1-20-6-19-13-10(20)5-8(15(21)22)14(12(13)18)23-11-3-2-7(16)4-9(11)17/h2-6H,1H3,(H,21,22)
InChIKeyPQKRAGWEUYTROO-UHFFFAOYSA-N
XLogP4.62
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 168800764
2-(4-bromo-2-chlorophenoxy)-6-chloropyridine-3-carboxylic acid
CID 63376889
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3-methylbenzimidazole-5-carboxylate
CID 68817358
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
CID 58324300
6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde
CID 21114207
2-(4-bromo-2-chlorophenoxy)-5-chlorobenzoic acid
CID 63459250
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone
CID 58324213
2-(4-bromo-2-chlorophenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62701399
6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 58324337
sodium;6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate;4-bromo-2-chloro-1-iodobenzene;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 160696174
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid (CID 141164513) is 6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid is Cn1cnc2c(F)c(Oc3ccc(Br)cc3Cl)c(C(=O)O)cc21.
What is the InChIKey of 6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is PQKRAGWEUYTROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClFN2O3/c1-20-6-19-13-10(20)5-8(15(21)22)14(12(13)18)23-11-3-2-7(16)4-9(11)17/h2-6H,1H3,(H,21,22).
What are the key properties of 6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?
6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 399.60 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 141164513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).