ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate

C11H11ClF3NO3 — CID 71606958

IUPACethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCCOC(=O)CCn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C11H11ClF3NO3/c1-2-19-9(17)3-4-16-6-7(11(13,14)15)5-8(12)10(16)18/h5-6H,2-4H2,1H3
InChIKeyWGJJRMXCVQQXEX-UHFFFAOYSA-N
MW297.66 g/mol
LogP2.47
Rot. Bonds4

About ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate

ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate (PubChem CID 71606958) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
PubChem CID71606958
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Nameethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCCOC(=O)CCn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C11H11ClF3NO3/c1-2-19-9(17)3-4-16-6-7(11(13,14)15)5-8(12)10(16)18/h5-6H,2-4H2,1H3
InChIKeyWGJJRMXCVQQXEX-UHFFFAOYSA-N
XLogP2.47
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate (CID 71606958) is ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate is CCOC(=O)CCn1cc(C(F)(F)F)cc(Cl)c1=O.
What is the InChIKey of ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The InChIKey is WGJJRMXCVQQXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3/c1-2-19-9(17)3-4-16-6-7(11(13,14)15)5-8(12)10(16)18/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate has a molecular weight of 297.66 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate is sourced from PubChem (CID 71606958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).