(2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate

C8H5F3NO4- — CID 118949232

IUPAC(2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CC=CN([O-])C1
InChIInChI=1S/C8H5F3NO4/c9-8(10,11)7(14)16-6(13)5-2-1-3-12(15)4-5/h1-3H,4H2/q-1
InChIKeyQEPVDGSNBCVQAL-UHFFFAOYSA-N
MW236.12 g/mol
LogP0.87
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate

(2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate (PubChem CID 118949232) has the molecular formula C8H5F3NO4- and a molecular weight of 236.12 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate
PubChem CID118949232
Molecular FormulaC8H5F3NO4-
Molecular Weight236.12 g/mol
Exact Mass236.02
IUPAC Name(2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CC=CN([O-])C1
InChIInChI=1S/C8H5F3NO4/c9-8(10,11)7(14)16-6(13)5-2-1-3-12(15)4-5/h1-3H,4H2/q-1
InChIKeyQEPVDGSNBCVQAL-UHFFFAOYSA-N
XLogP0.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(trifluoromethyl)-2H-pyridine-3-carboxylate
CID 90801776
(2,2,2-Trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate
CID 118949231
(2,2,2-Trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate
CID 140668851
(2,2,2-Trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate
CID 140668860

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate (CID 118949232) is (2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate is O=C(OC(=O)C(F)(F)F)C1=CC=CN([O-])C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate?
The InChIKey is QEPVDGSNBCVQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3NO4/c9-8(10,11)7(14)16-6(13)5-2-1-3-12(15)4-5/h1-3H,4H2/q-1.
What are the key properties of (2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate?
(2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate has a molecular weight of 236.12 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate is sourced from PubChem (CID 118949232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).