ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate

C9H12F3NO3 — CID 155569880

IUPACethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate
SMILESCCOC(=O)C(=CN(C)C(F)(F)F)C(C)=O
InChIInChI=1S/C9H12F3NO3/c1-4-16-8(15)7(6(2)14)5-13(3)9(10,11)12/h5H,4H2,1-3H3
InChIKeyUFAPJRSUCYVUFE-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.47
Rot. Bonds4

About ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate

ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate (PubChem CID 155569880) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate
PubChem CID155569880
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Nameethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate
SMILESCCOC(=O)C(=CN(C)C(F)(F)F)C(C)=O
InChIInChI=1S/C9H12F3NO3/c1-4-16-8(15)7(6(2)14)5-13(3)9(10,11)12/h5H,4H2,1-3H3
InChIKeyUFAPJRSUCYVUFE-UHFFFAOYSA-N
XLogP1.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate (CID 155569880) is ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate is CCOC(=O)C(=CN(C)C(F)(F)F)C(C)=O.
What is the InChIKey of ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate?
The InChIKey is UFAPJRSUCYVUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-4-16-8(15)7(6(2)14)5-13(3)9(10,11)12/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate?
ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate has a molecular weight of 239.19 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[methyl(trifluoromethyl)amino]methylidene]-3-oxobutanoate is sourced from PubChem (CID 155569880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).