3-(difluoromethylamino)propanoic acid

C4H7F2NO2 — CID 88769600

IUPAC3-(difluoromethylamino)propanoic acid
SMILESO=C(O)CCNC(F)F
InChIInChI=1S/C4H7F2NO2/c5-4(6)7-2-1-3(8)9/h4,7H,1-2H2,(H,8,9)
InChIKeyODADRSXOZPXGJL-UHFFFAOYSA-N
MW139.10 g/mol
LogP0.27
Rot. Bonds4

About 3-(difluoromethylamino)propanoic acid

3-(difluoromethylamino)propanoic acid (PubChem CID 88769600) has the molecular formula C4H7F2NO2 and a molecular weight of 139.10 g/mol. Its IUPAC name is 3-(difluoromethylamino)propanoic acid.

Molecular Properties

Compound Name3-(difluoromethylamino)propanoic acid
PubChem CID88769600
Molecular FormulaC4H7F2NO2
Molecular Weight139.10 g/mol
Exact Mass139.04
IUPAC Name3-(difluoromethylamino)propanoic acid
SMILESO=C(O)CCNC(F)F
InChIInChI=1S/C4H7F2NO2/c5-4(6)7-2-1-3(8)9/h4,7H,1-2H2,(H,8,9)
InChIKeyODADRSXOZPXGJL-UHFFFAOYSA-N
XLogP0.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.10
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-(difluoromethylamino)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

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylamino)propanoic acid?
The IUPAC name of 3-(difluoromethylamino)propanoic acid (CID 88769600) is 3-(difluoromethylamino)propanoic acid.
What is the SMILES notation for 3-(difluoromethylamino)propanoic acid?
The canonical SMILES for 3-(difluoromethylamino)propanoic acid is O=C(O)CCNC(F)F.
What is the InChIKey of 3-(difluoromethylamino)propanoic acid?
The InChIKey is ODADRSXOZPXGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2NO2/c5-4(6)7-2-1-3(8)9/h4,7H,1-2H2,(H,8,9).
What are the key properties of 3-(difluoromethylamino)propanoic acid?
3-(difluoromethylamino)propanoic acid has a molecular weight of 139.10 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylamino)propanoic acid is sourced from PubChem (CID 88769600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).