(4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate

C12H4BrCl3FNO2 — CID 16551443

IUPAC(4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(Oc1ccc(Br)cc1F)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H4BrCl3FNO2/c13-5-1-2-8(7(17)3-5)20-12(19)11-10(16)9(15)6(14)4-18-11/h1-4H
InChIKeyYZKPJNSSBSLNIF-UHFFFAOYSA-N
MW399.43 g/mol
LogP5.16
Rot. Bonds2

About (4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate

(4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16551443) has the molecular formula C12H4BrCl3FNO2 and a molecular weight of 399.43 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16551443
Molecular FormulaC12H4BrCl3FNO2
Molecular Weight399.43 g/mol
Exact Mass396.85
IUPAC Name(4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(Oc1ccc(Br)cc1F)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H4BrCl3FNO2/c13-5-1-2-8(7(17)3-5)20-12(19)11-10(16)9(15)6(14)4-18-11/h1-4H
InChIKeyYZKPJNSSBSLNIF-UHFFFAOYSA-N
XLogP5.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate (CID 16551443) is (4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate is O=C(Oc1ccc(Br)cc1F)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of (4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is YZKPJNSSBSLNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrCl3FNO2/c13-5-1-2-8(7(17)3-5)20-12(19)11-10(16)9(15)6(14)4-18-11/h1-4H.
What are the key properties of (4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate?
(4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 399.43 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16551443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).