ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate

C13H10F2O4 — CID 63089558

IUPACethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H10F2O4/c1-2-18-12(17)13(14,15)11(16)10-7-8-5-3-4-6-9(8)19-10/h3-7H,2H2,1H3
InChIKeyPKXLCFQPLLHCRL-UHFFFAOYSA-N
MW268.21 g/mol
LogP2.81
Rot. Bonds4

About ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate

ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate (PubChem CID 63089558) has the molecular formula C13H10F2O4 and a molecular weight of 268.21 g/mol. Its IUPAC name is ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate
PubChem CID63089558
Molecular FormulaC13H10F2O4
Molecular Weight268.21 g/mol
Exact Mass268.05
IUPAC Nameethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H10F2O4/c1-2-18-12(17)13(14,15)11(16)10-7-8-5-3-4-6-9(8)19-10/h3-7H,2H2,1H3
InChIKeyPKXLCFQPLLHCRL-UHFFFAOYSA-N
XLogP2.81
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 52.81
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

2-amino-1-(1-benzofuran-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 114737015
1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 13148492
ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
CID 14249560
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
1-(1-benzofuran-2-yl)ethanone
CID 15435
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate
CID 55071398
N-(2-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 40623926
1-(1-benzofuran-2-yl)pentane-1,3-dione
CID 28896262
ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate
CID 63095632

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate (CID 63089558) is ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)c1cc2ccccc2o1.
What is the InChIKey of ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate?
The InChIKey is PKXLCFQPLLHCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O4/c1-2-18-12(17)13(14,15)11(16)10-7-8-5-3-4-6-9(8)19-10/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate?
ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate has a molecular weight of 268.21 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 63089558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).