4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid

C12H6BrClF2N2O2 — CID 86601526

IUPAC4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c(F)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C12H6BrClF2N2O2/c13-5-1-2-8(7(15)3-5)18-10-6(12(19)20)4-17-11(14)9(10)16/h1-4H,(H,17,18)(H,19,20)
InChIKeyXHGBPECAVWGCDY-UHFFFAOYSA-N
MW363.55 g/mol
LogP4.22
Rot. Bonds3

About 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid

4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid (PubChem CID 86601526) has the molecular formula C12H6BrClF2N2O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid
PubChem CID86601526
Molecular FormulaC12H6BrClF2N2O2
Molecular Weight363.55 g/mol
Exact Mass361.93
IUPAC Name4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c(F)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C12H6BrClF2N2O2/c13-5-1-2-8(7(15)3-5)18-10-6(12(19)20)4-17-11(14)9(10)16/h1-4H,(H,17,18)(H,19,20)
InChIKeyXHGBPECAVWGCDY-UHFFFAOYSA-N
XLogP4.22
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid (CID 86601526) is 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid is O=C(O)c1cnc(Cl)c(F)c1Nc1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid?
The InChIKey is XHGBPECAVWGCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClF2N2O2/c13-5-1-2-8(7(15)3-5)18-10-6(12(19)20)4-17-11(14)9(10)16/h1-4H,(H,17,18)(H,19,20).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid?
4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid has a molecular weight of 363.55 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-6-chloro-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 86601526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).