2-[2-(difluoroamino)phenyl]propanoic acid

C9H9F2NO2 — CID 87087912

IUPAC2-[2-(difluoroamino)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccccc1N(F)F
InChIInChI=1S/C9H9F2NO2/c1-6(9(13)14)7-4-2-3-5-8(7)12(10)11/h2-6H,1H3,(H,13,14)
InChIKeyFXVOYOKENKMTOG-UHFFFAOYSA-N
MW201.17 g/mol
LogP2.45
Rot. Bonds3

About 2-[2-(difluoroamino)phenyl]propanoic acid

2-[2-(difluoroamino)phenyl]propanoic acid (PubChem CID 87087912) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is 2-[2-(difluoroamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(difluoroamino)phenyl]propanoic acid
PubChem CID87087912
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name2-[2-(difluoroamino)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccccc1N(F)F
InChIInChI=1S/C9H9F2NO2/c1-6(9(13)14)7-4-2-3-5-8(7)12(10)11/h2-6H,1H3,(H,13,14)
InChIKeyFXVOYOKENKMTOG-UHFFFAOYSA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoroamino)phenyl]propanoic acid?
The IUPAC name of 2-[2-(difluoroamino)phenyl]propanoic acid (CID 87087912) is 2-[2-(difluoroamino)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(difluoroamino)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(difluoroamino)phenyl]propanoic acid is CC(C(=O)O)c1ccccc1N(F)F.
What is the InChIKey of 2-[2-(difluoroamino)phenyl]propanoic acid?
The InChIKey is FXVOYOKENKMTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-6(9(13)14)7-4-2-3-5-8(7)12(10)11/h2-6H,1H3,(H,13,14).
What are the key properties of 2-[2-(difluoroamino)phenyl]propanoic acid?
2-[2-(difluoroamino)phenyl]propanoic acid has a molecular weight of 201.17 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoroamino)phenyl]propanoic acid is sourced from PubChem (CID 87087912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).