[2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate

C12H9ClFNO4 — CID 90080312

IUPAC[2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N)OC(c2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C12H9ClFNO4/c1-5(16)18-11-9(17)10(19-12(11)15)7-4-6(14)2-3-8(7)13/h2-4,10H,15H2,1H3
InChIKeyBRQIHLGKUQAROQ-UHFFFAOYSA-N
MW285.66 g/mol
LogP1.81
Rot. Bonds2

About [2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate

[2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate (PubChem CID 90080312) has the molecular formula C12H9ClFNO4 and a molecular weight of 285.66 g/mol. Its IUPAC name is [2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate
PubChem CID90080312
Molecular FormulaC12H9ClFNO4
Molecular Weight285.66 g/mol
Exact Mass285.02
IUPAC Name[2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N)OC(c2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C12H9ClFNO4/c1-5(16)18-11-9(17)10(19-12(11)15)7-4-6(14)2-3-8(7)13/h2-4,10H,15H2,1H3
InChIKeyBRQIHLGKUQAROQ-UHFFFAOYSA-N
XLogP1.81
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.66
LogP ≤ 51.81
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-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate?
The IUPAC name of [2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate (CID 90080312) is [2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate?
The canonical SMILES for [2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(N)OC(c2cc(F)ccc2Cl)C1=O.
What is the InChIKey of [2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate?
The InChIKey is BRQIHLGKUQAROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO4/c1-5(16)18-11-9(17)10(19-12(11)15)7-4-6(14)2-3-8(7)13/h2-4,10H,15H2,1H3.
What are the key properties of [2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate?
[2-amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate has a molecular weight of 285.66 g/mol, XLogP of 1.81, 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-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 90080312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).