1-oxido-3-(trifluoromethoxy)quinolin-1-ium

C10H6F3NO2 — CID 151324191

IUPAC1-oxido-3-(trifluoromethoxy)quinolin-1-ium
SMILES[O-][n+]1cc(OC(F)(F)F)cc2ccccc21
InChIInChI=1S/C10H6F3NO2/c11-10(12,13)16-8-5-7-3-1-2-4-9(7)14(15)6-8/h1-6H
InChIKeyOHCCPQWRELZGTA-UHFFFAOYSA-N
MW229.16 g/mol
LogP2.37
Rot. Bonds1

About 1-oxido-3-(trifluoromethoxy)quinolin-1-ium

1-oxido-3-(trifluoromethoxy)quinolin-1-ium (PubChem CID 151324191) has the molecular formula C10H6F3NO2 and a molecular weight of 229.16 g/mol. Its IUPAC name is 1-oxido-3-(trifluoromethoxy)quinolin-1-ium.

Molecular Properties

Compound Name1-oxido-3-(trifluoromethoxy)quinolin-1-ium
PubChem CID151324191
Molecular FormulaC10H6F3NO2
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Name1-oxido-3-(trifluoromethoxy)quinolin-1-ium
SMILES[O-][n+]1cc(OC(F)(F)F)cc2ccccc21
InChIInChI=1S/C10H6F3NO2/c11-10(12,13)16-8-5-7-3-1-2-4-9(7)14(15)6-8/h1-6H
InChIKeyOHCCPQWRELZGTA-UHFFFAOYSA-N
XLogP2.37
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-3-(trifluoromethoxy)quinolin-1-ium?
The IUPAC name of 1-oxido-3-(trifluoromethoxy)quinolin-1-ium (CID 151324191) is 1-oxido-3-(trifluoromethoxy)quinolin-1-ium.
What is the SMILES notation for 1-oxido-3-(trifluoromethoxy)quinolin-1-ium?
The canonical SMILES for 1-oxido-3-(trifluoromethoxy)quinolin-1-ium is [O-][n+]1cc(OC(F)(F)F)cc2ccccc21.
What is the InChIKey of 1-oxido-3-(trifluoromethoxy)quinolin-1-ium?
The InChIKey is OHCCPQWRELZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-5-7-3-1-2-4-9(7)14(15)6-8/h1-6H.
What are the key properties of 1-oxido-3-(trifluoromethoxy)quinolin-1-ium?
1-oxido-3-(trifluoromethoxy)quinolin-1-ium has a molecular weight of 229.16 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-3-(trifluoromethoxy)quinolin-1-ium is sourced from PubChem (CID 151324191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).