3-amino-5-(2,3-difluorophenyl)benzoic acid

C13H9F2NO2 — CID 53225919

IUPAC3-amino-5-(2,3-difluorophenyl)benzoic acid
SMILESNc1cc(C(=O)O)cc(-c2cccc(F)c2F)c1
InChIInChI=1S/C13H9F2NO2/c14-11-3-1-2-10(12(11)15)7-4-8(13(17)18)6-9(16)5-7/h1-6H,16H2,(H,17,18)
InChIKeyOCMXSBUUTUEGDI-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.91
Rot. Bonds2

About 3-amino-5-(2,3-difluorophenyl)benzoic acid

3-amino-5-(2,3-difluorophenyl)benzoic acid (PubChem CID 53225919) has the molecular formula C13H9F2NO2 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-amino-5-(2,3-difluorophenyl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(2,3-difluorophenyl)benzoic acid
PubChem CID53225919
Molecular FormulaC13H9F2NO2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-amino-5-(2,3-difluorophenyl)benzoic acid
SMILESNc1cc(C(=O)O)cc(-c2cccc(F)c2F)c1
InChIInChI=1S/C13H9F2NO2/c14-11-3-1-2-10(12(11)15)7-4-8(13(17)18)6-9(16)5-7/h1-6H,16H2,(H,17,18)
InChIKeyOCMXSBUUTUEGDI-UHFFFAOYSA-N
XLogP2.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(2-fluorophenyl)benzoic acid
CID 53225005
3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid
CID 53227396
3-(2,3-difluorophenyl)-5-nitrobenzoic acid
CID 53225943
3-amino-5-(2,3-dichlorophenyl)benzoic acid
CID 53227648
3-amino-5-(2-methylsulfanylphenyl)benzoic acid
CID 53226358
3-(2,3-difluorophenyl)aniline
CID 63987316
3-amino-5-(2-formylphenyl)benzoic acid
CID 53225105
2-(3-carboxy-5-fluorophenyl)-6-fluorobenzoic acid
CID 53227346
3-(2,3-difluorophenyl)-5-fluorobenzoyl chloride
CID 134628961
6-amino-5-(2,3-difluorophenyl)pyridine-3-carboxylic acid
CID 133086684
4-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 53225927
4-(2,3-difluorophenyl)benzamide
CID 18626229

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2,3-difluorophenyl)benzoic acid?
The IUPAC name of 3-amino-5-(2,3-difluorophenyl)benzoic acid (CID 53225919) is 3-amino-5-(2,3-difluorophenyl)benzoic acid.
What is the SMILES notation for 3-amino-5-(2,3-difluorophenyl)benzoic acid?
The canonical SMILES for 3-amino-5-(2,3-difluorophenyl)benzoic acid is Nc1cc(C(=O)O)cc(-c2cccc(F)c2F)c1.
What is the InChIKey of 3-amino-5-(2,3-difluorophenyl)benzoic acid?
The InChIKey is OCMXSBUUTUEGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2/c14-11-3-1-2-10(12(11)15)7-4-8(13(17)18)6-9(16)5-7/h1-6H,16H2,(H,17,18).
What are the key properties of 3-amino-5-(2,3-difluorophenyl)benzoic acid?
3-amino-5-(2,3-difluorophenyl)benzoic acid has a molecular weight of 249.22 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,3-difluorophenyl)benzoic acid is sourced from PubChem (CID 53225919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).