ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate

C11H11F2NO3 — CID 62551421

IUPACethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
SMILESCCOC(=O)C(F)(F)C(=O)Cc1ccncc1
InChIInChI=1S/C11H11F2NO3/c1-2-17-10(16)11(12,13)9(15)7-8-3-5-14-6-4-8/h3-6H,2,7H2,1H3
InChIKeyRXWPDZMWUVLSPB-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.39
Rot. Bonds5

About ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate

ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate (PubChem CID 62551421) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
PubChem CID62551421
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Nameethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
SMILESCCOC(=O)C(F)(F)C(=O)Cc1ccncc1
InChIInChI=1S/C11H11F2NO3/c1-2-17-10(16)11(12,13)9(15)7-8-3-5-14-6-4-8/h3-6H,2,7H2,1H3
InChIKeyRXWPDZMWUVLSPB-UHFFFAOYSA-N
XLogP1.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate
CID 55071448
ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
CID 62397575
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674
ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate
CID 102130111
ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate
CID 66097819
2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415
ethyl 2-(2-pyridin-4-ylacetyl)pentanoate
CID 83048780
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 2-methyl-2-(2-methylphenyl)-3-pyridin-4-ylpropanoate
CID 117048998
ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate
CID 145065639

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate?
The IUPAC name of ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate (CID 62551421) is ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate is CCOC(=O)C(F)(F)C(=O)Cc1ccncc1.
What is the InChIKey of ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate?
The InChIKey is RXWPDZMWUVLSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-2-17-10(16)11(12,13)9(15)7-8-3-5-14-6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate?
ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate has a molecular weight of 243.21 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate is sourced from PubChem (CID 62551421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).