ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate

C11H16F3NO4 — CID 57144618

IUPACethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate
SMILESCCOC(=O)C(C/N=C/CC(=O)C(F)(F)F)OCC
InChIInChI=1S/C11H16F3NO4/c1-3-18-8(10(17)19-4-2)7-15-6-5-9(16)11(12,13)14/h6,8H,3-5,7H2,1-2H3/b15-6+
InChIKeyQYHXNEQSHZRMBE-GIDUJCDVSA-N
MW283.25 g/mol
LogP1.55
Rot. Bonds8

About ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate

ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate (PubChem CID 57144618) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate
PubChem CID57144618
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Nameethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate
SMILESCCOC(=O)C(C/N=C/CC(=O)C(F)(F)F)OCC
InChIInChI=1S/C11H16F3NO4/c1-3-18-8(10(17)19-4-2)7-15-6-5-9(16)11(12,13)14/h6,8H,3-5,7H2,1-2H3/b15-6+
InChIKeyQYHXNEQSHZRMBE-GIDUJCDVSA-N
XLogP1.55
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4,4,4-trifluorobutoxy)pentanoate
CID 83038838
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate
CID 124559893
ethyl 4,4,4-trifluoro-2-formylbutanoate
CID 10997959
ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate
CID 90691327
ethyl 2-(3,3-dimethylbutoxy)butanoate
CID 66232205
diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
CID 174437324
ethyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxybutanoate
CID 118989031
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
6-ethoxy-1,1,1-trifluorononan-5-one
CID 116707742

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate (CID 57144618) is ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate is CCOC(=O)C(C/N=C/CC(=O)C(F)(F)F)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate?
The InChIKey is QYHXNEQSHZRMBE-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-3-18-8(10(17)19-4-2)7-15-6-5-9(16)11(12,13)14/h6,8H,3-5,7H2,1-2H3/b15-6+.
What are the key properties of ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate?
ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate has a molecular weight of 283.25 g/mol, XLogP of 1.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[(4,4,4-trifluoro-3-oxobutylidene)amino]propanoate is sourced from PubChem (CID 57144618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).