2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid

C8H8F3NO3 — CID 104768753

IUPAC2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESO=C(O)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)5-1-3-12(4-2-5)6(13)7(14)15/h1H,2-4H2,(H,14,15)
InChIKeyILVNWYCHNQALJD-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.79
Rot. Bonds

About 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid

2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid (PubChem CID 104768753) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid
PubChem CID104768753
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESO=C(O)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)5-1-3-12(4-2-5)6(13)7(14)15/h1H,2-4H2,(H,14,15)
InChIKeyILVNWYCHNQALJD-UHFFFAOYSA-N
XLogP0.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The IUPAC name of 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid (CID 104768753) is 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The canonical SMILES for 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid is O=C(O)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The InChIKey is ILVNWYCHNQALJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c9-8(10,11)5-1-3-12(4-2-5)6(13)7(14)15/h1H,2-4H2,(H,14,15).
What are the key properties of 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid has a molecular weight of 223.15 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid is sourced from PubChem (CID 104768753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).