3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium

C19H14F3NO — CID 46849135

IUPAC3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium
SMILES[O-][n+]1cccc(Cc2ccccc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO/c20-19(21,22)17-10-8-15(9-11-17)18-16(7-4-12-23(18)24)13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyCALSREVJXFGHQD-UHFFFAOYSA-N
MW329.32 g/mol
LogP4.60
Rot. Bonds3

About 3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium

3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium (PubChem CID 46849135) has the molecular formula C19H14F3NO and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium
PubChem CID46849135
Molecular FormulaC19H14F3NO
Molecular Weight329.32 g/mol
Exact Mass329.10
IUPAC Name3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium
SMILES[O-][n+]1cccc(Cc2ccccc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO/c20-19(21,22)17-10-8-15(9-11-17)18-16(7-4-12-23(18)24)13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyCALSREVJXFGHQD-UHFFFAOYSA-N
XLogP4.60
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium?
The IUPAC name of 3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium (CID 46849135) is 3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium is [O-][n+]1cccc(Cc2ccccc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium?
The InChIKey is CALSREVJXFGHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO/c20-19(21,22)17-10-8-15(9-11-17)18-16(7-4-12-23(18)24)13-14-5-2-1-3-6-14/h1-12H,13H2.
What are the key properties of 3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium?
3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium has a molecular weight of 329.32 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 46849135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).