4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid

C15H13F2NO3 — CID 106954864

IUPAC4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid
SMILESNc1ccc(C(=O)O)c(OCC(F)(F)c2ccccc2)c1
InChIInChI=1S/C15H13F2NO3/c16-15(17,10-4-2-1-3-5-10)9-21-13-8-11(18)6-7-12(13)14(19)20/h1-8H,9,18H2,(H,19,20)
InChIKeyAVQPCNZARGLGNP-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.14
Rot. Bonds5

About 4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid

4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid (PubChem CID 106954864) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is 4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid
PubChem CID106954864
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid
SMILESNc1ccc(C(=O)O)c(OCC(F)(F)c2ccccc2)c1
InChIInChI=1S/C15H13F2NO3/c16-15(17,10-4-2-1-3-5-10)9-21-13-8-11(18)6-7-12(13)14(19)20/h1-8H,9,18H2,(H,19,20)
InChIKeyAVQPCNZARGLGNP-UHFFFAOYSA-N
XLogP3.14
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106954932
4-amino-2-[2-(tert-butylamino)-2-oxoethoxy]benzoic acid
CID 106954735
4-amino-2-(cyanomethoxy)benzoic acid
CID 106954874
4-amino-2-[(3-fluorophenyl)methoxy]benzoic acid
CID 106954877
4-amino-2-[(2-methoxyphenyl)methoxy]benzoic acid
CID 106954690
4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 106954921
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline
CID 116788495
4-amino-2-nonoxybenzoic acid
CID 106954713
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
4-bromo-2-(2-hydroxy-2-phenylpropoxy)benzoic acid
CID 62375476
4-amino-2-(2-cyclobutylethoxy)benzoic acid
CID 106203435

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid?
The IUPAC name of 4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid (CID 106954864) is 4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid.
What is the SMILES notation for 4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid?
The canonical SMILES for 4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid is Nc1ccc(C(=O)O)c(OCC(F)(F)c2ccccc2)c1.
What is the InChIKey of 4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid?
The InChIKey is AVQPCNZARGLGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c16-15(17,10-4-2-1-3-5-10)9-21-13-8-11(18)6-7-12(13)14(19)20/h1-8H,9,18H2,(H,19,20).
What are the key properties of 4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid?
4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid has a molecular weight of 293.27 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid is sourced from PubChem (CID 106954864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).