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

C10H12FNO3 — CID 105466566

IUPAC3-fluoro-4-(4-hydroxyanilino)butanoic acid
SMILESO=C(O)CC(F)CNc1ccc(O)cc1
InChIInChI=1S/C10H12FNO3/c11-7(5-10(14)15)6-12-8-1-3-9(13)4-2-8/h1-4,7,12-13H,5-6H2,(H,14,15)
InChIKeyOMKBLOMNGRNNOO-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.62
Rot. Bonds5

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

3-fluoro-4-(4-hydroxyanilino)butanoic acid (PubChem CID 105466566) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxyanilino)butanoic acid.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxyanilino)butanoic acid
PubChem CID105466566
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name3-fluoro-4-(4-hydroxyanilino)butanoic acid
SMILESO=C(O)CC(F)CNc1ccc(O)cc1
InChIInChI=1S/C10H12FNO3/c11-7(5-10(14)15)6-12-8-1-3-9(13)4-2-8/h1-4,7,12-13H,5-6H2,(H,14,15)
InChIKeyOMKBLOMNGRNNOO-UHFFFAOYSA-N
XLogP1.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxyanilino)butanoic acid?
The IUPAC name of 3-fluoro-4-(4-hydroxyanilino)butanoic acid (CID 105466566) is 3-fluoro-4-(4-hydroxyanilino)butanoic acid.
What is the SMILES notation for 3-fluoro-4-(4-hydroxyanilino)butanoic acid?
The canonical SMILES for 3-fluoro-4-(4-hydroxyanilino)butanoic acid is O=C(O)CC(F)CNc1ccc(O)cc1.
What is the InChIKey of 3-fluoro-4-(4-hydroxyanilino)butanoic acid?
The InChIKey is OMKBLOMNGRNNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3/c11-7(5-10(14)15)6-12-8-1-3-9(13)4-2-8/h1-4,7,12-13H,5-6H2,(H,14,15).
What are the key properties of 3-fluoro-4-(4-hydroxyanilino)butanoic acid?
3-fluoro-4-(4-hydroxyanilino)butanoic acid has a molecular weight of 213.21 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxyanilino)butanoic acid is sourced from PubChem (CID 105466566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).