4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid

C14H12FNO4 — CID 141230691

IUPAC4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NCc2cc(F)ccc2O)cc1O
InChIInChI=1S/C14H12FNO4/c15-9-1-4-12(17)8(5-9)7-16-10-2-3-11(14(19)20)13(18)6-10/h1-6,16-18H,7H2,(H,19,20)
InChIKeySSRMHLPPGVGQMN-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.55
Rot. Bonds4

About 4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid

4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid (PubChem CID 141230691) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid
PubChem CID141230691
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NCc2cc(F)ccc2O)cc1O
InChIInChI=1S/C14H12FNO4/c15-9-1-4-12(17)8(5-9)7-16-10-2-3-11(14(19)20)13(18)6-10/h1-6,16-18H,7H2,(H,19,20)
InChIKeySSRMHLPPGVGQMN-UHFFFAOYSA-N
XLogP2.55
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid (CID 141230691) is 4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid is O=C(O)c1ccc(NCc2cc(F)ccc2O)cc1O.
What is the InChIKey of 4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid?
The InChIKey is SSRMHLPPGVGQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4/c15-9-1-4-12(17)8(5-9)7-16-10-2-3-11(14(19)20)13(18)6-10/h1-6,16-18H,7H2,(H,19,20).
What are the key properties of 4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid?
4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid has a molecular weight of 277.25 g/mol, XLogP of 2.55, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 141230691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).