4,5,6-trifluoropyridine-2-carboxylic acid

C6H2F3NO2 — CID 70496596

IUPAC4,5,6-trifluoropyridine-2-carboxylic acid
SMILESO=C(O)c1cc(F)c(F)c(F)n1
InChIInChI=1S/C6H2F3NO2/c7-2-1-3(6(11)12)10-5(9)4(2)8/h1H,(H,11,12)
InChIKeyYTCQTRRFYKVAMD-UHFFFAOYSA-N
MW177.08 g/mol
LogP1.20
Rot. Bonds1

About 4,5,6-trifluoropyridine-2-carboxylic acid

4,5,6-trifluoropyridine-2-carboxylic acid (PubChem CID 70496596) has the molecular formula C6H2F3NO2 and a molecular weight of 177.08 g/mol. Its IUPAC name is 4,5,6-trifluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4,5,6-trifluoropyridine-2-carboxylic acid
PubChem CID70496596
Molecular FormulaC6H2F3NO2
Molecular Weight177.08 g/mol
Exact Mass177.00
IUPAC Name4,5,6-trifluoropyridine-2-carboxylic acid
SMILESO=C(O)c1cc(F)c(F)c(F)n1
InChIInChI=1S/C6H2F3NO2/c7-2-1-3(6(11)12)10-5(9)4(2)8/h1H,(H,11,12)
InChIKeyYTCQTRRFYKVAMD-UHFFFAOYSA-N
XLogP1.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.08
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,5,6-trifluoropyridine-2-carboxylic acid?
The IUPAC name of 4,5,6-trifluoropyridine-2-carboxylic acid (CID 70496596) is 4,5,6-trifluoropyridine-2-carboxylic acid.
What is the SMILES notation for 4,5,6-trifluoropyridine-2-carboxylic acid?
The canonical SMILES for 4,5,6-trifluoropyridine-2-carboxylic acid is O=C(O)c1cc(F)c(F)c(F)n1.
What is the InChIKey of 4,5,6-trifluoropyridine-2-carboxylic acid?
The InChIKey is YTCQTRRFYKVAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3NO2/c7-2-1-3(6(11)12)10-5(9)4(2)8/h1H,(H,11,12).
What are the key properties of 4,5,6-trifluoropyridine-2-carboxylic acid?
4,5,6-trifluoropyridine-2-carboxylic acid has a molecular weight of 177.08 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoropyridine-2-carboxylic acid is sourced from PubChem (CID 70496596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).