2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid

C9H13F2NO3 — CID 154634157

IUPAC2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid
SMILESCCN(C=C(C(=O)O)C(=O)C(F)F)CC
InChIInChI=1S/C9H13F2NO3/c1-3-12(4-2)5-6(9(14)15)7(13)8(10)11/h5,8H,3-4H2,1-2H3,(H,14,15)
InChIKeyMCNJHZGEWSSZDL-UHFFFAOYSA-N
MW221.20 g/mol
LogP1.13
Rot. Bonds6

About 2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid

2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid (PubChem CID 154634157) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid
PubChem CID154634157
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid
SMILESCCN(C=C(C(=O)O)C(=O)C(F)F)CC
InChIInChI=1S/C9H13F2NO3/c1-3-12(4-2)5-6(9(14)15)7(13)8(10)11/h5,8H,3-4H2,1-2H3,(H,14,15)
InChIKeyMCNJHZGEWSSZDL-UHFFFAOYSA-N
XLogP1.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid?
The IUPAC name of 2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid (CID 154634157) is 2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid?
The canonical SMILES for 2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid is CCN(C=C(C(=O)O)C(=O)C(F)F)CC.
What is the InChIKey of 2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid?
The InChIKey is MCNJHZGEWSSZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-3-12(4-2)5-6(9(14)15)7(13)8(10)11/h5,8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid?
2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid has a molecular weight of 221.20 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid is sourced from PubChem (CID 154634157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).