3-acetamido-3-(2,4-difluorophenyl)propanoic acid

C11H11F2NO3 — CID 54595119

IUPAC3-acetamido-3-(2,4-difluorophenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C11H11F2NO3/c1-6(15)14-10(5-11(16)17)8-3-2-7(12)4-9(8)13/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyMONNSOYJCUCULT-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.62
Rot. Bonds4

About 3-acetamido-3-(2,4-difluorophenyl)propanoic acid

3-acetamido-3-(2,4-difluorophenyl)propanoic acid (PubChem CID 54595119) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-acetamido-3-(2,4-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-(2,4-difluorophenyl)propanoic acid
PubChem CID54595119
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3-acetamido-3-(2,4-difluorophenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C11H11F2NO3/c1-6(15)14-10(5-11(16)17)8-3-2-7(12)4-9(8)13/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyMONNSOYJCUCULT-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(2,4-difluorophenyl)propanoic acid?
The IUPAC name of 3-acetamido-3-(2,4-difluorophenyl)propanoic acid (CID 54595119) is 3-acetamido-3-(2,4-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-acetamido-3-(2,4-difluorophenyl)propanoic acid?
The canonical SMILES for 3-acetamido-3-(2,4-difluorophenyl)propanoic acid is CC(=O)NC(CC(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 3-acetamido-3-(2,4-difluorophenyl)propanoic acid?
The InChIKey is MONNSOYJCUCULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-6(15)14-10(5-11(16)17)8-3-2-7(12)4-9(8)13/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-acetamido-3-(2,4-difluorophenyl)propanoic acid?
3-acetamido-3-(2,4-difluorophenyl)propanoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(2,4-difluorophenyl)propanoic acid is sourced from PubChem (CID 54595119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).