3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid

C12H13F2NO4 — CID 112739168

IUPAC3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
SMILESO=C(O)CCOCCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO4/c13-8-1-2-9(10(14)7-8)12(18)15-4-6-19-5-3-11(16)17/h1-2,7H,3-6H2,(H,15,18)(H,16,17)
InChIKeyFGQUEBPGIPRRNS-UHFFFAOYSA-N
MW273.23 g/mol
LogP1.19
Rot. Bonds7

About 3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid

3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid (PubChem CID 112739168) has the molecular formula C12H13F2NO4 and a molecular weight of 273.23 g/mol. Its IUPAC name is 3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
PubChem CID112739168
Molecular FormulaC12H13F2NO4
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
SMILESO=C(O)CCOCCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO4/c13-8-1-2-9(10(14)7-8)12(18)15-4-6-19-5-3-11(16)17/h1-2,7H,3-6H2,(H,15,18)(H,16,17)
InChIKeyFGQUEBPGIPRRNS-UHFFFAOYSA-N
XLogP1.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-(2-phenoxyethyl)benzamide
CID 26676947
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
CID 110495256
2,4-difluoro-N-[3-oxo-3-(2-phenoxyethylamino)propyl]benzamide
CID 18168568
3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
CID 108808623
3-[(4-fluoro-2-iodobenzoyl)amino]propanoic acid
CID 115596361
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2,4-difluorobenzamide
CID 108571301
4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid
CID 120695948
4-[(4-fluoro-2-hydroxybenzoyl)amino]butanoic acid
CID 107013327
3-[(2,4-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107462
2,4-difluoro-N-[3-oxo-3-(2,2,2-trifluoroethylamino)propyl]benzamide
CID 78802712
N-[2-(2-bromoethoxy)ethyl]-5-fluoro-2-methylbenzamide
CID 114309490

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid (CID 112739168) is 3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid is O=C(O)CCOCCNC(=O)c1ccc(F)cc1F.
What is the InChIKey of 3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid?
The InChIKey is FGQUEBPGIPRRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c13-8-1-2-9(10(14)7-8)12(18)15-4-6-19-5-3-11(16)17/h1-2,7H,3-6H2,(H,15,18)(H,16,17).
What are the key properties of 3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid?
3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid has a molecular weight of 273.23 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid is sourced from PubChem (CID 112739168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).