(2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate

C13H6F5NO3 — CID 156579930

IUPAC(2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate
SMILESCOc1cc(F)ncc1C(=O)Oc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C13H6F5NO3/c1-21-7-3-9(15)19-4-5(7)13(20)22-8-2-6(14)10(16)12(18)11(8)17/h2-4H,1H3
InChIKeySGNULYNPLAQYTP-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.00
Rot. Bonds3

About (2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate

(2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate (PubChem CID 156579930) has the molecular formula C13H6F5NO3 and a molecular weight of 319.19 g/mol. Its IUPAC name is (2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name(2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate
PubChem CID156579930
Molecular FormulaC13H6F5NO3
Molecular Weight319.19 g/mol
Exact Mass319.03
IUPAC Name(2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate
SMILESCOc1cc(F)ncc1C(=O)Oc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C13H6F5NO3/c1-21-7-3-9(15)19-4-5(7)13(20)22-8-2-6(14)10(16)12(18)11(8)17/h2-4H,1H3
InChIKeySGNULYNPLAQYTP-UHFFFAOYSA-N
XLogP3.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate?
The IUPAC name of (2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate (CID 156579930) is (2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate.
What is the SMILES notation for (2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate?
The canonical SMILES for (2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate is COc1cc(F)ncc1C(=O)Oc1cc(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate?
The InChIKey is SGNULYNPLAQYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NO3/c1-21-7-3-9(15)19-4-5(7)13(20)22-8-2-6(14)10(16)12(18)11(8)17/h2-4H,1H3.
What are the key properties of (2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate?
(2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate has a molecular weight of 319.19 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetrafluorophenyl) 6-fluoro-4-methoxypyridine-3-carboxylate is sourced from PubChem (CID 156579930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).