1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone

C15H10BrClFN3O2 — CID 21114166

IUPAC1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H10BrClFN3O2/c16-7-1-2-10(9(17)3-7)21-14-8(12(23)5-22)4-11-15(13(14)18)20-6-19-11/h1-4,6,21-22H,5H2,(H,19,20)
InChIKeyCAXHDHWFHGXNKM-UHFFFAOYSA-N
MW398.62 g/mol
LogP4.04
Rot. Bonds4

About 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone

1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone (PubChem CID 21114166) has the molecular formula C15H10BrClFN3O2 and a molecular weight of 398.62 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone
PubChem CID21114166
Molecular FormulaC15H10BrClFN3O2
Molecular Weight398.62 g/mol
Exact Mass396.96
IUPAC Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H10BrClFN3O2/c16-7-1-2-10(9(17)3-7)21-14-8(12(23)5-22)4-11-15(13(14)18)20-6-19-11/h1-4,6,21-22H,5H2,(H,19,20)
InChIKeyCAXHDHWFHGXNKM-UHFFFAOYSA-N
XLogP4.04
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone (CID 21114166) is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone is O=C(CO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The InChIKey is CAXHDHWFHGXNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFN3O2/c16-7-1-2-10(9(17)3-7)21-14-8(12(23)5-22)4-11-15(13(14)18)20-6-19-11/h1-4,6,21-22H,5H2,(H,19,20).
What are the key properties of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone?
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone has a molecular weight of 398.62 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 21114166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).