[(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate

C8H6F2N2O3 — CID 175425403

IUPAC[(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate
SMILESO=CC(=O)ONCc1ncc(F)cc1F
InChIInChI=1S/C8H6F2N2O3/c9-5-1-6(10)7(11-2-5)3-12-15-8(14)4-13/h1-2,4,12H,3H2
InChIKeyLPDLXDZSDHBBBF-UHFFFAOYSA-N
MW216.14 g/mol
LogP0.11
Rot. Bonds4

About [(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate

[(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate (PubChem CID 175425403) has the molecular formula C8H6F2N2O3 and a molecular weight of 216.14 g/mol. Its IUPAC name is [(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate.

Molecular Properties

Compound Name[(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate
PubChem CID175425403
Molecular FormulaC8H6F2N2O3
Molecular Weight216.14 g/mol
Exact Mass216.03
IUPAC Name[(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate
SMILESO=CC(=O)ONCc1ncc(F)cc1F
InChIInChI=1S/C8H6F2N2O3/c9-5-1-6(10)7(11-2-5)3-12-15-8(14)4-13/h1-2,4,12H,3H2
InChIKeyLPDLXDZSDHBBBF-UHFFFAOYSA-N
XLogP0.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate?
The IUPAC name of [(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate (CID 175425403) is [(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate.
What is the SMILES notation for [(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate?
The canonical SMILES for [(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate is O=CC(=O)ONCc1ncc(F)cc1F.
What is the InChIKey of [(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate?
The InChIKey is LPDLXDZSDHBBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O3/c9-5-1-6(10)7(11-2-5)3-12-15-8(14)4-13/h1-2,4,12H,3H2.
What are the key properties of [(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate?
[(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate has a molecular weight of 216.14 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-difluoro-2-pyridinyl)methylamino] 2-oxoacetate is sourced from PubChem (CID 175425403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).