3-(difluoroamino)propanoic acid

C3H5F2NO2 — CID 55299350

IUPAC3-(difluoroamino)propanoic acid
SMILESO=C(O)CCN(F)F
InChIInChI=1S/C3H5F2NO2/c4-6(5)2-1-3(7)8/h1-2H2,(H,7,8)
InChIKeyCJKDNDUTSGQMIK-UHFFFAOYSA-N
MW125.07 g/mol
LogP0.53
Rot. Bonds3

About 3-(difluoroamino)propanoic acid

3-(difluoroamino)propanoic acid (PubChem CID 55299350) has the molecular formula C3H5F2NO2 and a molecular weight of 125.07 g/mol. Its IUPAC name is 3-(difluoroamino)propanoic acid.

Molecular Properties

Compound Name3-(difluoroamino)propanoic acid
PubChem CID55299350
Molecular FormulaC3H5F2NO2
Molecular Weight125.07 g/mol
Exact Mass125.03
IUPAC Name3-(difluoroamino)propanoic acid
SMILESO=C(O)CCN(F)F
InChIInChI=1S/C3H5F2NO2/c4-6(5)2-1-3(7)8/h1-2H2,(H,7,8)
InChIKeyCJKDNDUTSGQMIK-UHFFFAOYSA-N
XLogP0.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.07
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoroamino)propanamide
CID 22154880
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
erbium;pentanedioic acid
CID 87931794
butanedioic acid;difluoromethane
CID 159584710
CID 87067075
CID 87067075
3-[amino(carboxy)amino]propanoic acid
CID 123794055
3-[amino(methyl)amino]propanoic acid;ethane
CID 144503936
3-[2-carboxyethyl(dimethylamino)amino]propanoic acid
CID 4178172
4-[bis(2-carboxyethyl)amino]butanoic acid
CID 82330594
3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646

Frequently Asked Questions

What is the IUPAC name of 3-(difluoroamino)propanoic acid?
The IUPAC name of 3-(difluoroamino)propanoic acid (CID 55299350) is 3-(difluoroamino)propanoic acid.
What is the SMILES notation for 3-(difluoroamino)propanoic acid?
The canonical SMILES for 3-(difluoroamino)propanoic acid is O=C(O)CCN(F)F.
What is the InChIKey of 3-(difluoroamino)propanoic acid?
The InChIKey is CJKDNDUTSGQMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F2NO2/c4-6(5)2-1-3(7)8/h1-2H2,(H,7,8).
What are the key properties of 3-(difluoroamino)propanoic acid?
3-(difluoroamino)propanoic acid has a molecular weight of 125.07 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoroamino)propanoic acid is sourced from PubChem (CID 55299350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).