ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate

C12H10F5NO3 — CID 68617371

IUPACethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(F)(F)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F5NO3/c1-2-21-10(20)11(13,14)9(19)18-8-5-3-4-7(6-8)12(15,16)17/h3-6H,2H2,1H3,(H,18,19)
InChIKeyCOXLCBFYFMTJOA-UHFFFAOYSA-N
MW311.21 g/mol
LogP2.84
Rot. Bonds4

About ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate

ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate (PubChem CID 68617371) has the molecular formula C12H10F5NO3 and a molecular weight of 311.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
PubChem CID68617371
Molecular FormulaC12H10F5NO3
Molecular Weight311.21 g/mol
Exact Mass311.06
IUPAC Nameethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(F)(F)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F5NO3/c1-2-21-10(20)11(13,14)9(19)18-8-5-3-4-7(6-8)12(15,16)17/h3-6H,2H2,1H3,(H,18,19)
InChIKeyCOXLCBFYFMTJOA-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate (CID 68617371) is ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate is CCOC(=O)C(F)(F)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The InChIKey is COXLCBFYFMTJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO3/c1-2-21-10(20)11(13,14)9(19)18-8-5-3-4-7(6-8)12(15,16)17/h3-6H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate has a molecular weight of 311.21 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 68617371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).