ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate

C13H20F3NO3 — CID 59951166

IUPACethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)/C(=C\N(C(C)C)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-6-20-12(19)10(11(18)13(14,15)16)7-17(8(2)3)9(4)5/h7-9H,6H2,1-5H3/b10-7-
InChIKeyHTQHIULRXMNEJP-YFHOEESVSA-N
MW295.30 g/mol
LogP2.68
Rot. Bonds6

About ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate

ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 59951166) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID59951166
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nameethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)/C(=C\N(C(C)C)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-6-20-12(19)10(11(18)13(14,15)16)7-17(8(2)3)9(4)5/h7-9H,6H2,1-5H3/b10-7-
InChIKeyHTQHIULRXMNEJP-YFHOEESVSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.68
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate (CID 59951166) is ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)/C(=C\N(C(C)C)C(C)C)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is HTQHIULRXMNEJP-YFHOEESVSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-6-20-12(19)10(11(18)13(14,15)16)7-17(8(2)3)9(4)5/h7-9H,6H2,1-5H3/b10-7-.
What are the key properties of ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate?
ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 295.30 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[di(propan-2-yl)amino]methylidene]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 59951166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).