2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid

C8H6F3NO3 — CID 131479593

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)5-1-4(2-6(13)14)3-12-7(5)15/h1,3H,2H2,(H,12,15)(H,13,14)
InChIKeyXVFUCNPFXIIUQS-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.02
Rot. Bonds2

About 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid (PubChem CID 131479593) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid
PubChem CID131479593
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)5-1-4(2-6(13)14)3-12-7(5)15/h1,3H,2H2,(H,12,15)(H,13,14)
InChIKeyXVFUCNPFXIIUQS-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-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid (CID 131479593) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid is O=C(O)Cc1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid?
The InChIKey is XVFUCNPFXIIUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-8(10,11)5-1-4(2-6(13)14)3-12-7(5)15/h1,3H,2H2,(H,12,15)(H,13,14).
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-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-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 131479593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).