2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate

C15H10F3N3O3 — CID 139567787

IUPAC2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate
SMILESO=C(OCC(F)=C(F)F)C(=O)N(c1ccncc1)c1ccncc1
InChIInChI=1S/C15H10F3N3O3/c16-12(13(17)18)9-24-15(23)14(22)21(10-1-5-19-6-2-10)11-3-7-20-8-4-11/h1-8H,9H2
InChIKeyPGFXEPJBLGJEFL-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.76
Rot. Bonds4

About 2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate

2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate (PubChem CID 139567787) has the molecular formula C15H10F3N3O3 and a molecular weight of 337.26 g/mol. Its IUPAC name is 2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate.

Molecular Properties

Compound Name2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate
PubChem CID139567787
Molecular FormulaC15H10F3N3O3
Molecular Weight337.26 g/mol
Exact Mass337.07
IUPAC Name2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate
SMILESO=C(OCC(F)=C(F)F)C(=O)N(c1ccncc1)c1ccncc1
InChIInChI=1S/C15H10F3N3O3/c16-12(13(17)18)9-24-15(23)14(22)21(10-1-5-19-6-2-10)11-3-7-20-8-4-11/h1-8H,9H2
InChIKeyPGFXEPJBLGJEFL-UHFFFAOYSA-N
XLogP2.76
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
The IUPAC name of 2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate (CID 139567787) is 2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate.
What is the SMILES notation for 2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
The canonical SMILES for 2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate is O=C(OCC(F)=C(F)F)C(=O)N(c1ccncc1)c1ccncc1.
What is the InChIKey of 2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
The InChIKey is PGFXEPJBLGJEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3/c16-12(13(17)18)9-24-15(23)14(22)21(10-1-5-19-6-2-10)11-3-7-20-8-4-11/h1-8H,9H2.
What are the key properties of 2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate has a molecular weight of 337.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trifluoroprop-2-enyl 2-(dipyridin-4-ylamino)-2-oxoacetate is sourced from PubChem (CID 139567787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).