4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid

C9H8F3NO3 — CID 139580013

IUPAC4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid
SMILESO=C(O)C(CC(F)(F)F)n1ccccc1=O
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)5-6(8(15)16)13-4-2-1-3-7(13)14/h1-4,6H,5H2,(H,15,16)
InChIKeyAZLXKTGBKZWNGA-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.43
Rot. Bonds3

About 4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid

4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid (PubChem CID 139580013) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid
PubChem CID139580013
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid
SMILESO=C(O)C(CC(F)(F)F)n1ccccc1=O
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)5-6(8(15)16)13-4-2-1-3-7(13)14/h1-4,6H,5H2,(H,15,16)
InChIKeyAZLXKTGBKZWNGA-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid (CID 139580013) is 4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid is O=C(O)C(CC(F)(F)F)n1ccccc1=O.
What is the InChIKey of 4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid?
The InChIKey is AZLXKTGBKZWNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)5-6(8(15)16)13-4-2-1-3-7(13)14/h1-4,6H,5H2,(H,15,16).
What are the key properties of 4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid?
4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid has a molecular weight of 235.16 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoic acid is sourced from PubChem (CID 139580013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).