methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate

C14H23F2NO3 — CID 78158424

IUPACmethyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate
SMILESCCCCN(C=C(C(=O)OC)C(=O)C(F)F)CCCC
InChIInChI=1S/C14H23F2NO3/c1-4-6-8-17(9-7-5-2)10-11(14(19)20-3)12(18)13(15)16/h10,13H,4-9H2,1-3H3
InChIKeyLCDNAQXUCWVLAE-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.78
Rot. Bonds10

About methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate

methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate (PubChem CID 78158424) has the molecular formula C14H23F2NO3 and a molecular weight of 291.34 g/mol. Its IUPAC name is methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate
PubChem CID78158424
Molecular FormulaC14H23F2NO3
Molecular Weight291.34 g/mol
Exact Mass291.16
IUPAC Namemethyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate
SMILESCCCCN(C=C(C(=O)OC)C(=O)C(F)F)CCCC
InChIInChI=1S/C14H23F2NO3/c1-4-6-8-17(9-7-5-2)10-11(14(19)20-3)12(18)13(15)16/h10,13H,4-9H2,1-3H3
InChIKeyLCDNAQXUCWVLAE-UHFFFAOYSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.78
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 methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate?
The IUPAC name of methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate (CID 78158424) is methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate?
The canonical SMILES for methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate is CCCCN(C=C(C(=O)OC)C(=O)C(F)F)CCCC.
What is the InChIKey of methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate?
The InChIKey is LCDNAQXUCWVLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO3/c1-4-6-8-17(9-7-5-2)10-11(14(19)20-3)12(18)13(15)16/h10,13H,4-9H2,1-3H3.
What are the key properties of methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate?
methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate has a molecular weight of 291.34 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate is sourced from PubChem (CID 78158424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).