methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate

C10H8F3NO3 — CID 2775648

IUPACmethyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate
SMILESCOC(=O)CC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H8F3NO3/c1-17-9(16)4-7(15)6-2-3-8(14-5-6)10(11,12)13/h2-3,5H,4H2,1H3
InChIKeyYXRIRKKHNGRGRZ-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.85
Rot. Bonds3

About methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate

methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate (PubChem CID 2775648) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate
PubChem CID2775648
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Namemethyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate
SMILESCOC(=O)CC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H8F3NO3/c1-17-9(16)4-7(15)6-2-3-8(14-5-6)10(11,12)13/h2-3,5H,4H2,1H3
InChIKeyYXRIRKKHNGRGRZ-UHFFFAOYSA-N
XLogP1.85
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate?
The IUPAC name of methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate (CID 2775648) is methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate?
The canonical SMILES for methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate is COC(=O)CC(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate?
The InChIKey is YXRIRKKHNGRGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-17-9(16)4-7(15)6-2-3-8(14-5-6)10(11,12)13/h2-3,5H,4H2,1H3.
What are the key properties of methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate?
methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate has a molecular weight of 247.17 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoate is sourced from PubChem (CID 2775648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).