1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one

C8H7F3NO+ — CID 12753936

IUPAC1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one
SMILESO=C(C[n+]1ccccc1)C(F)(F)F
InChIInChI=1S/C8H7F3NO/c9-8(10,11)7(13)6-12-4-2-1-3-5-12/h1-5H,6H2/q+1
InChIKeyLTSCWKZNWVBZEI-UHFFFAOYSA-N
MW190.14 g/mol
LogP1.11
Rot. Bonds2

About 1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one

1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one (PubChem CID 12753936) has the molecular formula C8H7F3NO+ and a molecular weight of 190.14 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one
PubChem CID12753936
Molecular FormulaC8H7F3NO+
Molecular Weight190.14 g/mol
Exact Mass190.05
IUPAC Name1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one
SMILESO=C(C[n+]1ccccc1)C(F)(F)F
InChIInChI=1S/C8H7F3NO/c9-8(10,11)7(13)6-12-4-2-1-3-5-12/h1-5H,6H2/q+1
InChIKeyLTSCWKZNWVBZEI-UHFFFAOYSA-N
XLogP1.11
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.14
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one (CID 12753936) is 1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one is O=C(C[n+]1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one?
The InChIKey is LTSCWKZNWVBZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3NO/c9-8(10,11)7(13)6-12-4-2-1-3-5-12/h1-5H,6H2/q+1.
What are the key properties of 1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one?
1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one has a molecular weight of 190.14 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one is sourced from PubChem (CID 12753936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).