3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid

C11H11F2NO3 — CID 46835398

IUPAC3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid
SMILESO=CCNC(Cc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C11H11F2NO3/c12-8-2-1-3-9(13)7(8)6-10(11(16)17)14-4-5-15/h1-3,5,10,14H,4,6H2,(H,16,17)
InChIKeyNGGMHKGICUBMRX-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.75
Rot. Bonds6

About 3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid

3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid (PubChem CID 46835398) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid
PubChem CID46835398
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid
SMILESO=CCNC(Cc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C11H11F2NO3/c12-8-2-1-3-9(13)7(8)6-10(11(16)17)14-4-5-15/h1-3,5,10,14H,4,6H2,(H,16,17)
InChIKeyNGGMHKGICUBMRX-UHFFFAOYSA-N
XLogP0.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid?
The IUPAC name of 3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid (CID 46835398) is 3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid.
What is the SMILES notation for 3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid?
The canonical SMILES for 3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid is O=CCNC(Cc1c(F)cccc1F)C(=O)O.
What is the InChIKey of 3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid?
The InChIKey is NGGMHKGICUBMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c12-8-2-1-3-9(13)7(8)6-10(11(16)17)14-4-5-15/h1-3,5,10,14H,4,6H2,(H,16,17).
What are the key properties of 3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid?
3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid has a molecular weight of 243.21 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-2-(2-oxoethylamino)propanoic acid is sourced from PubChem (CID 46835398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).