2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid

C8H6F3NO3 — CID 118704389

IUPAC2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]cc1C(F)(F)F
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)5-3-12-6(13)1-4(5)2-7(14)15/h1,3H,2H2,(H,12,13)(H,14,15)
InChIKeyVAYYUSLJCQBXEV-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.02
Rot. Bonds2

About 2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid

2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid (PubChem CID 118704389) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid
PubChem CID118704389
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]cc1C(F)(F)F
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)5-3-12-6(13)1-4(5)2-7(14)15/h1,3H,2H2,(H,12,13)(H,14,15)
InChIKeyVAYYUSLJCQBXEV-UHFFFAOYSA-N
XLogP1.02
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid?
The IUPAC name of 2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid (CID 118704389) is 2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid is O=C(O)Cc1cc(=O)[nH]cc1C(F)(F)F.
What is the InChIKey of 2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid?
The InChIKey is VAYYUSLJCQBXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-8(10,11)5-3-12-6(13)1-4(5)2-7(14)15/h1,3H,2H2,(H,12,13)(H,14,15).
What are the key properties of 2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid?
2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid has a molecular weight of 221.13 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid is sourced from PubChem (CID 118704389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).