2-(5-amino-2-fluorobenzoyl)oxyacetic acid

C9H8FNO4 — CID 61314863

IUPAC2-(5-amino-2-fluorobenzoyl)oxyacetic acid
SMILESNc1ccc(F)c(C(=O)OCC(=O)O)c1
InChIInChI=1S/C9H8FNO4/c10-7-2-1-5(11)3-6(7)9(14)15-4-8(12)13/h1-3H,4,11H2,(H,12,13)
InChIKeyJQMCDUFYEXPLBU-UHFFFAOYSA-N
MW213.16 g/mol
LogP0.65
Rot. Bonds3

About 2-(5-amino-2-fluorobenzoyl)oxyacetic acid

2-(5-amino-2-fluorobenzoyl)oxyacetic acid (PubChem CID 61314863) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is 2-(5-amino-2-fluorobenzoyl)oxyacetic acid.

Molecular Properties

Compound Name2-(5-amino-2-fluorobenzoyl)oxyacetic acid
PubChem CID61314863
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name2-(5-amino-2-fluorobenzoyl)oxyacetic acid
SMILESNc1ccc(F)c(C(=O)OCC(=O)O)c1
InChIInChI=1S/C9H8FNO4/c10-7-2-1-5(11)3-6(7)9(14)15-4-8(12)13/h1-3H,4,11H2,(H,12,13)
InChIKeyJQMCDUFYEXPLBU-UHFFFAOYSA-N
XLogP0.65
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-fluorobenzoyl)oxyacetic acid?
The IUPAC name of 2-(5-amino-2-fluorobenzoyl)oxyacetic acid (CID 61314863) is 2-(5-amino-2-fluorobenzoyl)oxyacetic acid.
What is the SMILES notation for 2-(5-amino-2-fluorobenzoyl)oxyacetic acid?
The canonical SMILES for 2-(5-amino-2-fluorobenzoyl)oxyacetic acid is Nc1ccc(F)c(C(=O)OCC(=O)O)c1.
What is the InChIKey of 2-(5-amino-2-fluorobenzoyl)oxyacetic acid?
The InChIKey is JQMCDUFYEXPLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c10-7-2-1-5(11)3-6(7)9(14)15-4-8(12)13/h1-3H,4,11H2,(H,12,13).
What are the key properties of 2-(5-amino-2-fluorobenzoyl)oxyacetic acid?
2-(5-amino-2-fluorobenzoyl)oxyacetic acid has a molecular weight of 213.16 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-fluorobenzoyl)oxyacetic acid is sourced from PubChem (CID 61314863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).