(2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate

C12H4F5NO2 — CID 2754830

IUPAC(2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccn1
InChIInChI=1S/C12H4F5NO2/c13-6-7(14)9(16)11(10(17)8(6)15)20-12(19)5-3-1-2-4-18-5/h1-4H
InChIKeyKFJSLIBBYMXLTG-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.00
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate

(2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate (PubChem CID 2754830) has the molecular formula C12H4F5NO2 and a molecular weight of 289.16 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate
PubChem CID2754830
Molecular FormulaC12H4F5NO2
Molecular Weight289.16 g/mol
Exact Mass289.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccn1
InChIInChI=1S/C12H4F5NO2/c13-6-7(14)9(16)11(10(17)8(6)15)20-12(19)5-3-1-2-4-18-5/h1-4H
InChIKeyKFJSLIBBYMXLTG-UHFFFAOYSA-N
XLogP3.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate (CID 2754830) is (2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccn1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate?
The InChIKey is KFJSLIBBYMXLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F5NO2/c13-6-7(14)9(16)11(10(17)8(6)15)20-12(19)5-3-1-2-4-18-5/h1-4H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate?
(2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate has a molecular weight of 289.16 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) pyridine-2-carboxylate is sourced from PubChem (CID 2754830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).