3-(N-acetyl-3,4-difluoroanilino)propanoic acid

C11H11F2NO3 — CID 28764847

IUPAC3-(N-acetyl-3,4-difluoroanilino)propanoic acid
SMILESCC(=O)N(CCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO3/c1-7(15)14(5-4-11(16)17)8-2-3-9(12)10(13)6-8/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyURPNBZFQNMDAGP-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.79
Rot. Bonds4

About 3-(N-acetyl-3,4-difluoroanilino)propanoic acid

3-(N-acetyl-3,4-difluoroanilino)propanoic acid (PubChem CID 28764847) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-(N-acetyl-3,4-difluoroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-acetyl-3,4-difluoroanilino)propanoic acid
PubChem CID28764847
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3-(N-acetyl-3,4-difluoroanilino)propanoic acid
SMILESCC(=O)N(CCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO3/c1-7(15)14(5-4-11(16)17)8-2-3-9(12)10(13)6-8/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyURPNBZFQNMDAGP-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(N-acetyl-3,4-difluoroanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(N-acetyl-3,4-difluoroanilino)-N-[4-(diethylamino)phenyl]propanamide
CID 113135622
3-(N-acetyl-3,4-difluoroanilino)-N-benzyl-N-methylpropanamide
CID 113135516
3-(N-acetyl-3,4-difluoroanilino)-N-(2,6-dichlorophenyl)propanamide
CID 113135637
3-(N-acetyl-3,4-difluoroanilino)-N-(3-acetylphenyl)propanamide
CID 113135614
N-(3,4-difluorophenyl)-N-[2-(dimethylsulfamoylamino)ethyl]acetamide
CID 113064664
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
CID 82320137
N-(3,4-difluorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 113135507
N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-methylbutanamide
CID 113064598
3-(N-acetyl-4-chloroanilino)-N-(3,4-difluorophenyl)propanamide
CID 113127507
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400
3-(N-acetyl-3,4-difluoroanilino)-N-(2,4-dimethoxyphenyl)propanamide
CID 113135609

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3,4-difluoroanilino)propanoic acid?
The IUPAC name of 3-(N-acetyl-3,4-difluoroanilino)propanoic acid (CID 28764847) is 3-(N-acetyl-3,4-difluoroanilino)propanoic acid.
What is the SMILES notation for 3-(N-acetyl-3,4-difluoroanilino)propanoic acid?
The canonical SMILES for 3-(N-acetyl-3,4-difluoroanilino)propanoic acid is CC(=O)N(CCC(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-(N-acetyl-3,4-difluoroanilino)propanoic acid?
The InChIKey is URPNBZFQNMDAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-7(15)14(5-4-11(16)17)8-2-3-9(12)10(13)6-8/h2-3,6H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-(N-acetyl-3,4-difluoroanilino)propanoic acid?
3-(N-acetyl-3,4-difluoroanilino)propanoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3,4-difluoroanilino)propanoic acid is sourced from PubChem (CID 28764847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).