ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate

C11H11F2NO3 — CID 110474181

IUPACethyl 3-(2,3-difluoroanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cccc(F)c1F
InChIInChI=1S/C11H11F2NO3/c1-2-17-10(16)6-9(15)14-8-5-3-4-7(12)11(8)13/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyDVHOKHDRNREWGX-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.86
Rot. Bonds4

About ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate

ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate (PubChem CID 110474181) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,3-difluoroanilino)-3-oxopropanoate
PubChem CID110474181
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Nameethyl 3-(2,3-difluoroanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cccc(F)c1F
InChIInChI=1S/C11H11F2NO3/c1-2-17-10(16)6-9(15)14-8-5-3-4-7(12)11(8)13/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyDVHOKHDRNREWGX-UHFFFAOYSA-N
XLogP1.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline
CID 158628580
3-amino-N-(2,3-difluorophenyl)-3-methylbutanamide
CID 64678372
[[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid
CID 69121080
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
ethyl 4-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-4-oxobutanoate
CID 4261484
N-(2,3-difluorophenyl)-4-hydroxypentanamide
CID 79193547
ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate
CID 137332818
N-(2,3-difluorophenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60596443
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl 3-[(2,3-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 60596637
ethyl 5-[(2,3-difluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60596807

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate (CID 110474181) is ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cccc(F)c1F.
What is the InChIKey of ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate?
The InChIKey is DVHOKHDRNREWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-2-17-10(16)6-9(15)14-8-5-3-4-7(12)11(8)13/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate?
ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate has a molecular weight of 243.21 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate is sourced from PubChem (CID 110474181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).