2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid

C8H6F3NO3 — CID 22766113

IUPAC2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1ccc(=O)c(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)5-3-12(4-7(14)15)2-1-6(5)13/h1-3H,4H2,(H,14,15)
InChIKeyNWCOEQXQBHDWMB-UHFFFAOYSA-N
MW221.13 g/mol
LogP0.95
Rot. Bonds2

About 2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid

2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid (PubChem CID 22766113) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid
PubChem CID22766113
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1ccc(=O)c(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)5-3-12(4-7(14)15)2-1-6(5)13/h1-3H,4H2,(H,14,15)
InChIKeyNWCOEQXQBHDWMB-UHFFFAOYSA-N
XLogP0.95
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid?
The IUPAC name of 2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid (CID 22766113) is 2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid is O=C(O)Cn1ccc(=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid?
The InChIKey is NWCOEQXQBHDWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-8(10,11)5-3-12(4-7(14)15)2-1-6(5)13/h1-3H,4H2,(H,14,15).
What are the key properties of 2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid?
2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid has a molecular weight of 221.13 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid is sourced from PubChem (CID 22766113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).