1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium

C19H19F3N2O — CID 13277371

IUPAC1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium
SMILES[O-][n+]1ccc(CCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H19F3N2O/c20-19(21,22)18-3-1-2-17(14-18)16-7-10-23(11-8-16)9-4-15-5-12-24(25)13-6-15/h1-3,5-7,12-14H,4,8-11H2
InChIKeyMCHSRRQVPYOVHR-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.67
Rot. Bonds4

About 1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium

1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium (PubChem CID 13277371) has the molecular formula C19H19F3N2O and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium
PubChem CID13277371
Molecular FormulaC19H19F3N2O
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC Name1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium
SMILES[O-][n+]1ccc(CCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H19F3N2O/c20-19(21,22)18-3-1-2-17(14-18)16-7-10-23(11-8-16)9-4-15-5-12-24(25)13-6-15/h1-3,5-7,12-14H,4,8-11H2
InChIKeyMCHSRRQVPYOVHR-UHFFFAOYSA-N
XLogP3.67
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium?
The IUPAC name of 1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium (CID 13277371) is 1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium.
What is the SMILES notation for 1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium?
The canonical SMILES for 1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium is [O-][n+]1ccc(CCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium?
The InChIKey is MCHSRRQVPYOVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O/c20-19(21,22)18-3-1-2-17(14-18)16-7-10-23(11-8-16)9-4-15-5-12-24(25)13-6-15/h1-3,5-7,12-14H,4,8-11H2.
What are the key properties of 1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium?
1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium has a molecular weight of 348.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridin-1-ium is sourced from PubChem (CID 13277371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).