3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid

C9H8FNO4 — CID 64782793

IUPAC3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C9H8FNO4/c10-6-3-5(1-2-7(6)12)11-8(13)4-9(14)15/h1-3,12H,4H2,(H,11,13)(H,14,15)
InChIKeyKHDWIGJUWPLULX-UHFFFAOYSA-N
MW213.16 g/mol
LogP0.94
Rot. Bonds3

About 3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid

3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid (PubChem CID 64782793) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is 3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid
PubChem CID64782793
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C9H8FNO4/c10-6-3-5(1-2-7(6)12)11-8(13)4-9(14)15/h1-3,12H,4H2,(H,11,13)(H,14,15)
InChIKeyKHDWIGJUWPLULX-UHFFFAOYSA-N
XLogP0.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-4-hydroxyphenyl)-2-(4-hydroxyphenyl)acetamide
CID 64782942
N-(3-fluoro-4-hydroxyphenyl)-2-methylsulfanylacetamide
CID 64780305
N-(3-fluoro-4-hydroxyphenyl)acetamide
CID 3014069
N-(3-fluoro-4-hydroxyphenyl)-2-phenoxyacetamide
CID 64780486
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
N-(3-fluoro-4-hydroxyphenyl)-3-methylpentanamide
CID 114875158
N-(3-fluoro-4-hydroxyphenyl)decanamide
CID 65426538
N-(3-fluoro-4-hydroxyphenyl)-3-(propan-2-ylamino)propanamide
CID 64782585
N-(3-fluoro-4-hydroxyphenyl)-2-(prop-2-enylamino)acetamide
CID 79278789
N-(3-fluoro-4-hydroxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 79271448
3-ethoxy-N-(3-fluoro-4-hydroxyphenyl)propanamide
CID 64780505
methyl N-(3-fluoro-4-hydroxyphenyl)carbamate
CID 64780328

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid (CID 64782793) is 3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(O)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid?
The InChIKey is KHDWIGJUWPLULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c10-6-3-5(1-2-7(6)12)11-8(13)4-9(14)15/h1-3,12H,4H2,(H,11,13)(H,14,15).
What are the key properties of 3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid?
3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid has a molecular weight of 213.16 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid is sourced from PubChem (CID 64782793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).