[2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

C13H11F2NO4 — CID 90081482

IUPAC[2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N)OC(C)(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C13H11F2NO4/c1-6(17)19-10-11(18)13(2,20-12(10)16)8-4-3-7(14)5-9(8)15/h3-5H,16H2,1-2H3
InChIKeyISFGFJGJOFKYSG-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.47
Rot. Bonds2

About [2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

[2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 90081482) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is [2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID90081482
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Name[2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N)OC(C)(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C13H11F2NO4/c1-6(17)19-10-11(18)13(2,20-12(10)16)8-4-3-7(14)5-9(8)15/h3-5H,16H2,1-2H3
InChIKeyISFGFJGJOFKYSG-UHFFFAOYSA-N
XLogP1.47
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (CID 90081482) is [2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(N)OC(C)(c2ccc(F)cc2F)C1=O.
What is the InChIKey of [2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is ISFGFJGJOFKYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4/c1-6(17)19-10-11(18)13(2,20-12(10)16)8-4-3-7(14)5-9(8)15/h3-5H,16H2,1-2H3.
What are the key properties of [2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
[2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 283.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(2,4-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 90081482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).