3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid

C9H8F3NO3 — CID 81319391

IUPAC3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid
SMILESO=C(O)CCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)6-2-1-3-7(14)13(6)5-4-8(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeyBJUQXVHMJBYOPL-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.34
Rot. Bonds3

About 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid

3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid (PubChem CID 81319391) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid
PubChem CID81319391
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid
SMILESO=C(O)CCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)6-2-1-3-7(14)13(6)5-4-8(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeyBJUQXVHMJBYOPL-UHFFFAOYSA-N
XLogP1.34
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The IUPAC name of 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid (CID 81319391) is 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The canonical SMILES for 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid is O=C(O)CCn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid?
The InChIKey is BJUQXVHMJBYOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)6-2-1-3-7(14)13(6)5-4-8(15)16/h1-3H,4-5H2,(H,15,16).
What are the key properties of 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid?
3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid has a molecular weight of 235.16 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid is sourced from PubChem (CID 81319391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).