2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium

C13H11F3NO+ — CID 58230215

IUPAC2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium
SMILESO[n+]1cccc(C(F)(F)F)c1Cc1ccccc1
InChIInChI=1S/C13H11F3NO/c14-13(15,16)11-7-4-8-17(18)12(11)9-10-5-2-1-3-6-10/h1-8,18H,9H2/q+1
InChIKeyDLGNAXLINLGPHM-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.82
Rot. Bonds2

About 2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium

2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium (PubChem CID 58230215) has the molecular formula C13H11F3NO+ and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium
PubChem CID58230215
Molecular FormulaC13H11F3NO+
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Name2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium
SMILESO[n+]1cccc(C(F)(F)F)c1Cc1ccccc1
InChIInChI=1S/C13H11F3NO/c14-13(15,16)11-7-4-8-17(18)12(11)9-10-5-2-1-3-6-10/h1-8,18H,9H2/q+1
InChIKeyDLGNAXLINLGPHM-UHFFFAOYSA-N
XLogP2.82
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-(trifluoromethyl)pyridine
CID 58230279
phenyl(113C)methylbenzene
CID 11194569
2-(trifluoromethyl)phenol
CID 162212145
(1R)-2-(benzylamino)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 94190174
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
1-bromo-2-(trifluoromethyl)benzene;phenol
CID 174917942
1-benzyl-4-(2,2,2-trifluoroethyl)benzene
CID 172715361
1-hydroxy-N-methylpyridin-1-ium-2-amine
CID 23422249
2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine
CID 175684442
3-benzyl-1-oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium
CID 46849135

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium?
The IUPAC name of 2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium (CID 58230215) is 2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium.
What is the SMILES notation for 2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium?
The canonical SMILES for 2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium is O[n+]1cccc(C(F)(F)F)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium?
The InChIKey is DLGNAXLINLGPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3NO/c14-13(15,16)11-7-4-8-17(18)12(11)9-10-5-2-1-3-6-10/h1-8,18H,9H2/q+1.
What are the key properties of 2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium?
2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium has a molecular weight of 254.23 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-hydroxy-3-(trifluoromethyl)pyridin-1-ium is sourced from PubChem (CID 58230215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).