ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate

C13H12F3NO3 — CID 134859195

IUPACethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(/N=C/c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-2-20-12(19)10(11(18)13(14,15)16)17-8-9-6-4-3-5-7-9/h3-8,10H,2H2,1H3/b17-8+
InChIKeyYUXDSFXSYZLXOX-CAOOACKPSA-N
MW287.24 g/mol
LogP2.17
Rot. Bonds5

About ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate

ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 134859195) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID134859195
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(/N=C/c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-2-20-12(19)10(11(18)13(14,15)16)17-8-9-6-4-3-5-7-9/h3-8,10H,2H2,1H3/b17-8+
InChIKeyYUXDSFXSYZLXOX-CAOOACKPSA-N
XLogP2.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate (CID 134859195) is ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(/N=C/c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is YUXDSFXSYZLXOX-CAOOACKPSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-20-12(19)10(11(18)13(14,15)16)17-8-9-6-4-3-5-7-9/h3-8,10H,2H2,1H3/b17-8+.
What are the key properties of ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 287.24 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 134859195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).