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

C10H8F3NO3 — CID 53406095

IUPAC2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESCC(C(=O)O)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H8F3NO3/c1-5(9(16)17)8(15)6-2-3-7(14-4-6)10(11,12)13/h2-5H,1H3,(H,16,17)
InChIKeyVKROYLGHDCWFNA-UHFFFAOYSA-N
MW247.17 g/mol
LogP2.00
Rot. Bonds3

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

2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid (PubChem CID 53406095) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
PubChem CID53406095
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESCC(C(=O)O)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H8F3NO3/c1-5(9(16)17)8(15)6-2-3-7(14-4-6)10(11,12)13/h2-5H,1H3,(H,16,17)
InChIKeyVKROYLGHDCWFNA-UHFFFAOYSA-N
XLogP2.00
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 437
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CID 120118
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CID 68495
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CID 127557
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CID 2777551
CID 2777551
CID 46190807
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CID 97489
CID 97489
CID 21880578
CID 21880578
CID 108645
CID 108645
CID 44477152
CID 44477152
CID 44477153
CID 44477153
CID 44477154
CID 44477154

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid (CID 53406095) is 2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid is CC(C(=O)O)C(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The InChIKey is VKROYLGHDCWFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-5(9(16)17)8(15)6-2-3-7(14-4-6)10(11,12)13/h2-5H,1H3,(H,16,17).
What are the key properties of 2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid has a molecular weight of 247.17 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 53406095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).