5-amino-2-(2,6-difluorophenoxy)benzoic acid

C13H9F2NO3 — CID 69417932

IUPAC5-amino-2-(2,6-difluorophenoxy)benzoic acid
SMILESNc1ccc(Oc2c(F)cccc2F)c(C(=O)O)c1
InChIInChI=1S/C13H9F2NO3/c14-9-2-1-3-10(15)12(9)19-11-5-4-7(16)6-8(11)13(17)18/h1-6H,16H2,(H,17,18)
InChIKeyBCPJXTMFNBDPEM-UHFFFAOYSA-N
MW265.21 g/mol
LogP3.04
Rot. Bonds3

About 5-amino-2-(2,6-difluorophenoxy)benzoic acid

5-amino-2-(2,6-difluorophenoxy)benzoic acid (PubChem CID 69417932) has the molecular formula C13H9F2NO3 and a molecular weight of 265.21 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenoxy)benzoic acid
PubChem CID69417932
Molecular FormulaC13H9F2NO3
Molecular Weight265.21 g/mol
Exact Mass265.06
IUPAC Name5-amino-2-(2,6-difluorophenoxy)benzoic acid
SMILESNc1ccc(Oc2c(F)cccc2F)c(C(=O)O)c1
InChIInChI=1S/C13H9F2NO3/c14-9-2-1-3-10(15)12(9)19-11-5-4-7(16)6-8(11)13(17)18/h1-6H,16H2,(H,17,18)
InChIKeyBCPJXTMFNBDPEM-UHFFFAOYSA-N
XLogP3.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenoxy)benzoic acid?
The IUPAC name of 5-amino-2-(2,6-difluorophenoxy)benzoic acid (CID 69417932) is 5-amino-2-(2,6-difluorophenoxy)benzoic acid.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenoxy)benzoic acid?
The canonical SMILES for 5-amino-2-(2,6-difluorophenoxy)benzoic acid is Nc1ccc(Oc2c(F)cccc2F)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenoxy)benzoic acid?
The InChIKey is BCPJXTMFNBDPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO3/c14-9-2-1-3-10(15)12(9)19-11-5-4-7(16)6-8(11)13(17)18/h1-6H,16H2,(H,17,18).
What are the key properties of 5-amino-2-(2,6-difluorophenoxy)benzoic acid?
5-amino-2-(2,6-difluorophenoxy)benzoic acid has a molecular weight of 265.21 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenoxy)benzoic acid is sourced from PubChem (CID 69417932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).