(2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate

C10H10F3N3O3 — CID 166771399

IUPAC(2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate
SMILESCN(C)c1cc(C(=O)OC(=O)C(F)(F)F)c(N)cn1
InChIInChI=1S/C10H10F3N3O3/c1-16(2)7-3-5(6(14)4-15-7)8(17)19-9(18)10(11,12)13/h3-4H,14H2,1-2H3
InChIKeyXCFVINLWFQCGDJ-UHFFFAOYSA-N
MW277.20 g/mol
LogP0.98
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate

(2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate (PubChem CID 166771399) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate
PubChem CID166771399
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Name(2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate
SMILESCN(C)c1cc(C(=O)OC(=O)C(F)(F)F)c(N)cn1
InChIInChI=1S/C10H10F3N3O3/c1-16(2)7-3-5(6(14)4-15-7)8(17)19-9(18)10(11,12)13/h3-4H,14H2,1-2H3
InChIKeyXCFVINLWFQCGDJ-UHFFFAOYSA-N
XLogP0.98
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate (CID 166771399) is (2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate is CN(C)c1cc(C(=O)OC(=O)C(F)(F)F)c(N)cn1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate?
The InChIKey is XCFVINLWFQCGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c1-16(2)7-3-5(6(14)4-15-7)8(17)19-9(18)10(11,12)13/h3-4H,14H2,1-2H3.
What are the key properties of (2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate?
(2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate has a molecular weight of 277.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-amino-2-(dimethylamino)pyridine-4-carboxylate is sourced from PubChem (CID 166771399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).