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

C12H13F2NO4 — CID 110495256

IUPAC2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
SMILESCC(OCCNC(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H13F2NO4/c1-7(12(17)18)19-5-4-15-11(16)9-3-2-8(13)6-10(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyTZFGELHVANSZFI-UHFFFAOYSA-N
MW273.23 g/mol
LogP1.18
Rot. Bonds6

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

2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid (PubChem CID 110495256) has the molecular formula C12H13F2NO4 and a molecular weight of 273.23 g/mol. Its IUPAC name is 2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
PubChem CID110495256
Molecular FormulaC12H13F2NO4
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
SMILESCC(OCCNC(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H13F2NO4/c1-7(12(17)18)19-5-4-15-11(16)9-3-2-8(13)6-10(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyTZFGELHVANSZFI-UHFFFAOYSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 51.18
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-[(2,4-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107462
3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
CID 112739168
N-(3-bromobutyl)-2,4-difluorobenzamide
CID 114312638
N-(5-amino-4-methylpentyl)-2,4-difluorobenzamide
CID 106152842
2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid
CID 110495130
N-[2-[2-(4-chlorophenoxy)propanoylamino]ethyl]-2,4-difluorobenzamide
CID 108572727
2,4-difluoro-N-[3-oxo-3-(2-phenoxyethylamino)propyl]benzamide
CID 18168568
2,4-difluoro-N-(3-methyl-2-oxobutyl)benzamide
CID 64996923
(2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833479
2,4-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49356336
2,4-difluoro-N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]benzamide
CID 43039090

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid?
The IUPAC name of 2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid (CID 110495256) is 2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid.
What is the SMILES notation for 2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid?
The canonical SMILES for 2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid is CC(OCCNC(=O)c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid?
The InChIKey is TZFGELHVANSZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-7(12(17)18)19-5-4-15-11(16)9-3-2-8(13)6-10(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid?
2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid has a molecular weight of 273.23 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid is sourced from PubChem (CID 110495256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).