ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate

C11H9ClF3NO3 — CID 53404589

IUPACethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C11H9ClF3NO3/c1-2-19-9(18)5-7(17)6-3-4-8(11(13,14)15)16-10(6)12/h3-4H,2,5H2,1H3
InChIKeyOYMBJGYWPLRIIM-UHFFFAOYSA-N
MW295.64 g/mol
LogP2.89
Rot. Bonds4

About ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate

ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate (PubChem CID 53404589) has the molecular formula C11H9ClF3NO3 and a molecular weight of 295.64 g/mol. Its IUPAC name is ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate
PubChem CID53404589
Molecular FormulaC11H9ClF3NO3
Molecular Weight295.64 g/mol
Exact Mass295.02
IUPAC Nameethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C11H9ClF3NO3/c1-2-19-9(18)5-7(17)6-3-4-8(11(13,14)15)16-10(6)12/h3-4H,2,5H2,1H3
InChIKeyOYMBJGYWPLRIIM-UHFFFAOYSA-N
XLogP2.89
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.64
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate (CID 53404589) is ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate?
The InChIKey is OYMBJGYWPLRIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO3/c1-2-19-9(18)5-7(17)6-3-4-8(11(13,14)15)16-10(6)12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate?
ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate has a molecular weight of 295.64 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-oxopropanoate is sourced from PubChem (CID 53404589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).