2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid

C9H7F2NO3 — CID 62229635

IUPAC2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid
SMILESO=C(O)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C9H7F2NO3/c10-6-2-1-5(7(11)3-6)4-12-8(13)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKeyYQDORBOSJQHAGW-UHFFFAOYSA-N
MW215.15 g/mol
LogP0.67
Rot. Bonds2

About 2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid

2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid (PubChem CID 62229635) has the molecular formula C9H7F2NO3 and a molecular weight of 215.15 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid
PubChem CID62229635
Molecular FormulaC9H7F2NO3
Molecular Weight215.15 g/mol
Exact Mass215.04
IUPAC Name2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid
SMILESO=C(O)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C9H7F2NO3/c10-6-2-1-5(7(11)3-6)4-12-8(13)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKeyYQDORBOSJQHAGW-UHFFFAOYSA-N
XLogP0.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.15
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid (CID 62229635) is 2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid is O=C(O)C(=O)NCc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid?
The InChIKey is YQDORBOSJQHAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO3/c10-6-2-1-5(7(11)3-6)4-12-8(13)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15).
What are the key properties of 2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid?
2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid has a molecular weight of 215.15 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methylamino]-2-oxoacetic acid is sourced from PubChem (CID 62229635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).