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

C9H10F3N2O+ — CID 4205684

IUPAC1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1cc[n+](C(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3N2O/c1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12/h3-6H,1-2H3/q+1
InChIKeySAVQSCVWVQHDAF-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.24
Rot. Bonds1

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

1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone (PubChem CID 4205684) has the molecular formula C9H10F3N2O+ and a molecular weight of 219.19 g/mol. Its IUPAC name is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone
PubChem CID4205684
Molecular FormulaC9H10F3N2O+
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1cc[n+](C(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3N2O/c1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12/h3-6H,1-2H3/q+1
InChIKeySAVQSCVWVQHDAF-UHFFFAOYSA-N
XLogP1.24
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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?
The IUPAC name of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone (CID 4205684) is 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone is CN(C)c1cc[n+](C(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is SAVQSCVWVQHDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N2O/c1-13(2)7-3-5-14(6-4-7)8(15)9(10,11)12/h3-6H,1-2H3/q+1.
What are the key properties of 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone?
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 219.19 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 4205684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).