6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid

C15H10BrClFN3O2 — CID 21114201

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1cnc2cc(C(=O)O)c(Nc3ccc(Br)cc3Cl)c(F)c21
InChIInChI=1S/C15H10BrClFN3O2/c1-21-6-19-11-5-8(15(22)23)13(12(18)14(11)21)20-10-3-2-7(16)4-9(10)17/h2-6,20H,1H3,(H,22,23)
InChIKeyQQHULLIBIZAPOW-UHFFFAOYSA-N
MW398.62 g/mol
LogP4.57
Rot. Bonds3

About 6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid

6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 21114201) has the molecular formula C15H10BrClFN3O2 and a molecular weight of 398.62 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid
PubChem CID21114201
Molecular FormulaC15H10BrClFN3O2
Molecular Weight398.62 g/mol
Exact Mass396.96
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1cnc2cc(C(=O)O)c(Nc3ccc(Br)cc3Cl)c(F)c21
InChIInChI=1S/C15H10BrClFN3O2/c1-21-6-19-11-5-8(15(22)23)13(12(18)14(11)21)20-10-3-2-7(16)4-9(10)17/h2-6,20H,1H3,(H,22,23)
InChIKeyQQHULLIBIZAPOW-UHFFFAOYSA-N
XLogP4.57
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid (CID 21114201) is 6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid is Cn1cnc2cc(C(=O)O)c(Nc3ccc(Br)cc3Cl)c(F)c21.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is QQHULLIBIZAPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFN3O2/c1-21-6-19-11-5-8(15(22)23)13(12(18)14(11)21)20-10-3-2-7(16)4-9(10)17/h2-6,20H,1H3,(H,22,23).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid?
6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 398.62 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-7-fluoro-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 21114201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).