2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone

C19H14F3N2O+ — CID 172549334

IUPAC2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[n+]1ccccc1-c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3N2O/c20-19(21,22)15-9-7-14(8-10-15)18(25)13-24-12-4-2-6-17(24)16-5-1-3-11-23-16/h1-12H,13H2/q+1
InChIKeyKMBPYAWWHKYCJM-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.94
Rot. Bonds4

About 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone

2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 172549334) has the molecular formula C19H14F3N2O+ and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID172549334
Molecular FormulaC19H14F3N2O+
Molecular Weight343.33 g/mol
Exact Mass343.11
IUPAC Name2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[n+]1ccccc1-c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3N2O/c20-19(21,22)15-9-7-14(8-10-15)18(25)13-24-12-4-2-6-17(24)16-5-1-3-11-23-16/h1-12H,13H2/q+1
InChIKeyKMBPYAWWHKYCJM-UHFFFAOYSA-N
XLogP3.94
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone (CID 172549334) is 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone is O=C(C[n+]1ccccc1-c1ccccn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KMBPYAWWHKYCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N2O/c20-19(21,22)15-9-7-14(8-10-15)18(25)13-24-12-4-2-6-17(24)16-5-1-3-11-23-16/h1-12H,13H2/q+1.
What are the key properties of 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 343.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 172549334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).