3-(4-amino-2,5-difluorophenoxy)propanoic acid

C9H9F2NO3 — CID 63947858

IUPAC3-(4-amino-2,5-difluorophenoxy)propanoic acid
SMILESNc1cc(F)c(OCCC(=O)O)cc1F
InChIInChI=1S/C9H9F2NO3/c10-5-4-8(6(11)3-7(5)12)15-2-1-9(13)14/h3-4H,1-2,12H2,(H,13,14)
InChIKeyTVTHXZYVQJJUII-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.40
Rot. Bonds4

About 3-(4-amino-2,5-difluorophenoxy)propanoic acid

3-(4-amino-2,5-difluorophenoxy)propanoic acid (PubChem CID 63947858) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is 3-(4-amino-2,5-difluorophenoxy)propanoic acid.

Molecular Properties

Compound Name3-(4-amino-2,5-difluorophenoxy)propanoic acid
PubChem CID63947858
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name3-(4-amino-2,5-difluorophenoxy)propanoic acid
SMILESNc1cc(F)c(OCCC(=O)O)cc1F
InChIInChI=1S/C9H9F2NO3/c10-5-4-8(6(11)3-7(5)12)15-2-1-9(13)14/h3-4H,1-2,12H2,(H,13,14)
InChIKeyTVTHXZYVQJJUII-UHFFFAOYSA-N
XLogP1.40
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid
CID 147252154
4-(4-amino-2,5-difluorophenoxy)butan-1-ol
CID 63599718
5-(4-amino-2,5-difluorophenoxy)pentan-1-ol
CID 63597424
2-(4-amino-2,5-difluorophenoxy)-N,N-dimethylacetamide
CID 63599530
2,5-difluoro-4-(3-phenoxypropoxy)aniline
CID 63599001
3-(2-amino-5-methylphenoxy)propanoic acid
CID 63948473
4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline
CID 114271242
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
2-(4-amino-2,5-difluorophenoxy)acetonitrile
CID 63600040
3-(2-amino-5-methoxyphenoxy)propanoic acid
CID 102702334
2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid
CID 102740359
2-(4-amino-2,5-difluorophenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 63598301

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,5-difluorophenoxy)propanoic acid?
The IUPAC name of 3-(4-amino-2,5-difluorophenoxy)propanoic acid (CID 63947858) is 3-(4-amino-2,5-difluorophenoxy)propanoic acid.
What is the SMILES notation for 3-(4-amino-2,5-difluorophenoxy)propanoic acid?
The canonical SMILES for 3-(4-amino-2,5-difluorophenoxy)propanoic acid is Nc1cc(F)c(OCCC(=O)O)cc1F.
What is the InChIKey of 3-(4-amino-2,5-difluorophenoxy)propanoic acid?
The InChIKey is TVTHXZYVQJJUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c10-5-4-8(6(11)3-7(5)12)15-2-1-9(13)14/h3-4H,1-2,12H2,(H,13,14).
What are the key properties of 3-(4-amino-2,5-difluorophenoxy)propanoic acid?
3-(4-amino-2,5-difluorophenoxy)propanoic acid has a molecular weight of 217.17 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,5-difluorophenoxy)propanoic acid is sourced from PubChem (CID 63947858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).