6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid

C14H8BrClFN3O2 — CID 21114158

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H8BrClFN3O2/c15-6-1-2-9(8(16)3-6)20-12-7(14(21)22)4-10-13(11(12)17)19-5-18-10/h1-5,20H,(H,18,19)(H,21,22)
InChIKeyNYPQWYJGWUJEPD-UHFFFAOYSA-N
MW384.59 g/mol
LogP4.56
Rot. Bonds3

About 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid

6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid (PubChem CID 21114158) has the molecular formula C14H8BrClFN3O2 and a molecular weight of 384.59 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
PubChem CID21114158
Molecular FormulaC14H8BrClFN3O2
Molecular Weight384.59 g/mol
Exact Mass382.95
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H8BrClFN3O2/c15-6-1-2-9(8(16)3-6)20-12-7(14(21)22)4-10-13(11(12)17)19-5-18-10/h1-5,20H,(H,18,19)(H,21,22)
InChIKeyNYPQWYJGWUJEPD-UHFFFAOYSA-N
XLogP4.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid (CID 21114158) is 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid is O=C(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid?
The InChIKey is NYPQWYJGWUJEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN3O2/c15-6-1-2-9(8(16)3-6)20-12-7(14(21)22)4-10-13(11(12)17)19-5-18-10/h1-5,20H,(H,18,19)(H,21,22).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid?
6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid has a molecular weight of 384.59 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 21114158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).