2-(3-amino-2,6-difluorophenoxy)benzoic acid

C13H9F2NO3 — CID 91396367

IUPAC2-(3-amino-2,6-difluorophenoxy)benzoic acid
SMILESNc1ccc(F)c(Oc2ccccc2C(=O)O)c1F
InChIInChI=1S/C13H9F2NO3/c14-8-5-6-9(16)11(15)12(8)19-10-4-2-1-3-7(10)13(17)18/h1-6H,16H2,(H,17,18)
InChIKeySMMHTTARDYPCDD-UHFFFAOYSA-N
MW265.22 g/mol
LogP3.04
Rot. Bonds3

About 2-(3-amino-2,6-difluorophenoxy)benzoic acid

2-(3-amino-2,6-difluorophenoxy)benzoic acid (PubChem CID 91396367) has the molecular formula C13H9F2NO3 and a molecular weight of 265.22 g/mol. Its IUPAC name is 2-(3-amino-2,6-difluorophenoxy)benzoic acid.

Molecular Properties

Compound Name2-(3-amino-2,6-difluorophenoxy)benzoic acid
PubChem CID91396367
Molecular FormulaC13H9F2NO3
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name2-(3-amino-2,6-difluorophenoxy)benzoic acid
SMILESNc1ccc(F)c(Oc2ccccc2C(=O)O)c1F
InChIInChI=1S/C13H9F2NO3/c14-8-5-6-9(16)11(15)12(8)19-10-4-2-1-3-7(10)13(17)18/h1-6H,16H2,(H,17,18)
InChIKeySMMHTTARDYPCDD-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 ≤ 500265.22
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 2-(3-amino-2,6-difluorophenoxy)benzoic acid?
The IUPAC name of 2-(3-amino-2,6-difluorophenoxy)benzoic acid (CID 91396367) is 2-(3-amino-2,6-difluorophenoxy)benzoic acid.
What is the SMILES notation for 2-(3-amino-2,6-difluorophenoxy)benzoic acid?
The canonical SMILES for 2-(3-amino-2,6-difluorophenoxy)benzoic acid is Nc1ccc(F)c(Oc2ccccc2C(=O)O)c1F.
What is the InChIKey of 2-(3-amino-2,6-difluorophenoxy)benzoic acid?
The InChIKey is SMMHTTARDYPCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO3/c14-8-5-6-9(16)11(15)12(8)19-10-4-2-1-3-7(10)13(17)18/h1-6H,16H2,(H,17,18).
What are the key properties of 2-(3-amino-2,6-difluorophenoxy)benzoic acid?
2-(3-amino-2,6-difluorophenoxy)benzoic acid has a molecular weight of 265.22 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 2-(3-amino-2,6-difluorophenoxy)benzoic acid is sourced from PubChem (CID 91396367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).