ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate

C9H8F2O4 — CID 14249560

IUPACethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1ccco1
InChIInChI=1S/C9H8F2O4/c1-2-14-8(13)9(10,11)7(12)6-4-3-5-15-6/h3-5H,2H2,1H3
InChIKeyNIHXGGWMHZNEIQ-UHFFFAOYSA-N
MW218.15 g/mol
LogP1.66
Rot. Bonds4

About ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate

ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate (PubChem CID 14249560) has the molecular formula C9H8F2O4 and a molecular weight of 218.15 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
PubChem CID14249560
Molecular FormulaC9H8F2O4
Molecular Weight218.15 g/mol
Exact Mass218.04
IUPAC Nameethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1ccco1
InChIInChI=1S/C9H8F2O4/c1-2-14-8(13)9(10,11)7(12)6-4-3-5-15-6/h3-5H,2H2,1H3
InChIKeyNIHXGGWMHZNEIQ-UHFFFAOYSA-N
XLogP1.66
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 51.66
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

diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
ethyl 3-(1-benzofuran-2-yl)-2,2-difluoro-3-oxopropanoate
CID 63089558
ethyl 2-azido-3-(furan-2-yl)-2-methyl-3-oxopropanoate
CID 135063947
ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate
CID 159262713
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
diethyl 2-(furan-2-yl)-2-hydroxypropanedioate
CID 12836548
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate
CID 55071398
[(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium
CID 7035232
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate
CID 62393594

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate (CID 14249560) is ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)c1ccco1.
What is the InChIKey of ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate?
The InChIKey is NIHXGGWMHZNEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O4/c1-2-14-8(13)9(10,11)7(12)6-4-3-5-15-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate?
ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate has a molecular weight of 218.15 g/mol, XLogP of 1.66, 4 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-(furan-2-yl)-3-oxopropanoate is sourced from PubChem (CID 14249560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).