2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid

C12H14FNO4 — CID 68527073

IUPAC2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid
SMILESCCC(C(=O)O)N(C(C)=O)c1ccc(O)c(F)c1
InChIInChI=1S/C12H14FNO4/c1-3-10(12(17)18)14(7(2)15)8-4-5-11(16)9(13)6-8/h4-6,10,16H,3H2,1-2H3,(H,17,18)
InChIKeyAOQIFMHONJLZFN-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.75
Rot. Bonds4

About 2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid

2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid (PubChem CID 68527073) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid.

Molecular Properties

Compound Name2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid
PubChem CID68527073
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid
SMILESCCC(C(=O)O)N(C(C)=O)c1ccc(O)c(F)c1
InChIInChI=1S/C12H14FNO4/c1-3-10(12(17)18)14(7(2)15)8-4-5-11(16)9(13)6-8/h4-6,10,16H,3H2,1-2H3,(H,17,18)
InChIKeyAOQIFMHONJLZFN-UHFFFAOYSA-N
XLogP1.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid?
The IUPAC name of 2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid (CID 68527073) is 2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid.
What is the SMILES notation for 2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid?
The canonical SMILES for 2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid is CCC(C(=O)O)N(C(C)=O)c1ccc(O)c(F)c1.
What is the InChIKey of 2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid?
The InChIKey is AOQIFMHONJLZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-3-10(12(17)18)14(7(2)15)8-4-5-11(16)9(13)6-8/h4-6,10,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid?
2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-acetyl-3-fluoro-4-hydroxyanilino)butanoic acid is sourced from PubChem (CID 68527073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).