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

C13H9F2NO2 — CID 176681877

IUPAC4-amino-2-(2,5-difluorophenyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(-c2cc(F)ccc2F)c1
InChIInChI=1S/C13H9F2NO2/c14-7-1-4-12(15)11(5-7)10-6-8(16)2-3-9(10)13(17)18/h1-6H,16H2,(H,17,18)
InChIKeyOJBRMCKBMJWRBH-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.91
Rot. Bonds2

About 4-amino-2-(2,5-difluorophenyl)benzoic acid

4-amino-2-(2,5-difluorophenyl)benzoic acid (PubChem CID 176681877) has the molecular formula C13H9F2NO2 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-amino-2-(2,5-difluorophenyl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(2,5-difluorophenyl)benzoic acid
PubChem CID176681877
Molecular FormulaC13H9F2NO2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name4-amino-2-(2,5-difluorophenyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(-c2cc(F)ccc2F)c1
InChIInChI=1S/C13H9F2NO2/c14-7-1-4-12(15)11(5-7)10-6-8(16)2-3-9(10)13(17)18/h1-6H,16H2,(H,17,18)
InChIKeyOJBRMCKBMJWRBH-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

4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
3-(2,5-difluorophenyl)-4-fluoroaniline
CID 104781179
4-fluoro-2-(2-fluorophenyl)benzoic acid
CID 46312310
2-amino-5-(2,5-difluorophenyl)pyridine-4-carboxylic acid
CID 53223084
4-amino-2-(2,4-dichlorophenyl)benzoic acid
CID 162623483
2-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322333
2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 176681654
4-fluoro-3-(5-fluoro-2-methoxyphenyl)aniline
CID 104781195
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
4-amino-2-(2,5-dimethylphenyl)benzoic acid
CID 82292983
4-fluoro-2-[2-(hydroxymethyl)phenyl]benzoic acid
CID 53225310
4-fluoro-2-(2-methylsulfanylphenyl)benzoic acid
CID 53226362

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,5-difluorophenyl)benzoic acid?
The IUPAC name of 4-amino-2-(2,5-difluorophenyl)benzoic acid (CID 176681877) is 4-amino-2-(2,5-difluorophenyl)benzoic acid.
What is the SMILES notation for 4-amino-2-(2,5-difluorophenyl)benzoic acid?
The canonical SMILES for 4-amino-2-(2,5-difluorophenyl)benzoic acid is Nc1ccc(C(=O)O)c(-c2cc(F)ccc2F)c1.
What is the InChIKey of 4-amino-2-(2,5-difluorophenyl)benzoic acid?
The InChIKey is OJBRMCKBMJWRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2/c14-7-1-4-12(15)11(5-7)10-6-8(16)2-3-9(10)13(17)18/h1-6H,16H2,(H,17,18).
What are the key properties of 4-amino-2-(2,5-difluorophenyl)benzoic acid?
4-amino-2-(2,5-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 4-amino-2-(2,5-difluorophenyl)benzoic acid is sourced from PubChem (CID 176681877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).