1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate

C11H10F6N2O3 — CID 10860529

IUPAC1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
SMILESCN(C)c1cc[n+](C(=O)C(F)(F)F)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H10F3N2O.C2HF3O2/c1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12;3-2(4,5)1(6)7/h3-6H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyGOSOPAPEXLJAEZ-UHFFFAOYSA-M
MW332.20 g/mol
LogP0.54
Rot. Bonds1

About 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate

1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate (PubChem CID 10860529) has the molecular formula C11H10F6N2O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
PubChem CID10860529
Molecular FormulaC11H10F6N2O3
Molecular Weight332.20 g/mol
Exact Mass332.06
IUPAC Name1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
SMILESCN(C)c1cc[n+](C(=O)C(F)(F)F)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H10F3N2O.C2HF3O2/c1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12;3-2(4,5)1(6)7/h3-6H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyGOSOPAPEXLJAEZ-UHFFFAOYSA-M
XLogP0.54
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The IUPAC name of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate (CID 10860529) is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate is CN(C)c1cc[n+](C(=O)C(F)(F)F)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The InChIKey is GOSOPAPEXLJAEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10F3N2O.C2HF3O2/c1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12;3-2(4,5)1(6)7/h3-6H,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate has a molecular weight of 332.20 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 10860529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).