2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate

C10H8BrF3N2O3 — CID 164752651

IUPAC2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate
SMILESCc1cc(NC(=O)C(=O)OCC(F)(F)F)cnc1Br
InChIInChI=1S/C10H8BrF3N2O3/c1-5-2-6(3-15-7(5)11)16-8(17)9(18)19-4-10(12,13)14/h2-3H,4H2,1H3,(H,16,17)
InChIKeyOVOLFOFTPWXYBE-UHFFFAOYSA-N
MW341.08 g/mol
LogP2.20
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate (PubChem CID 164752651) has the molecular formula C10H8BrF3N2O3 and a molecular weight of 341.08 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate
PubChem CID164752651
Molecular FormulaC10H8BrF3N2O3
Molecular Weight341.08 g/mol
Exact Mass339.97
IUPAC Name2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate
SMILESCc1cc(NC(=O)C(=O)OCC(F)(F)F)cnc1Br
InChIInChI=1S/C10H8BrF3N2O3/c1-5-2-6(3-15-7(5)11)16-8(17)9(18)19-4-10(12,13)14/h2-3H,4H2,1H3,(H,16,17)
InChIKeyOVOLFOFTPWXYBE-UHFFFAOYSA-N
XLogP2.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate (CID 164752651) is 2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate is Cc1cc(NC(=O)C(=O)OCC(F)(F)F)cnc1Br.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate?
The InChIKey is OVOLFOFTPWXYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O3/c1-5-2-6(3-15-7(5)11)16-8(17)9(18)19-4-10(12,13)14/h2-3H,4H2,1H3,(H,16,17).
What are the key properties of 2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate has a molecular weight of 341.08 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate is sourced from PubChem (CID 164752651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).