2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane

C15H16F6N2O3 — CID 167682262

IUPAC2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane
SMILESFC(F)(F)c1ccc(OCC2CC3CC(C3)[NH2+]2)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H15F3N2O.C2HF3O2/c14-13(15,16)9-1-2-12(17-6-9)19-7-11-5-8-3-10(4-8)18-11;3-2(4,5)1(6)7/h1-2,6,8,10-11,18H,3-5,7H2;(H,6,7)
InChIKeyKWOQNLLUPLBZCT-UHFFFAOYSA-N
MW386.29 g/mol
LogP0.89
Rot. Bonds3

About 2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane

2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane (PubChem CID 167682262) has the molecular formula C15H16F6N2O3 and a molecular weight of 386.29 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane
PubChem CID167682262
Molecular FormulaC15H16F6N2O3
Molecular Weight386.29 g/mol
Exact Mass386.11
IUPAC Name2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane
SMILESFC(F)(F)c1ccc(OCC2CC3CC(C3)[NH2+]2)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H15F3N2O.C2HF3O2/c14-13(15,16)9-1-2-12(17-6-9)19-7-11-5-8-3-10(4-8)18-11;3-2(4,5)1(6)7/h1-2,6,8,10-11,18H,3-5,7H2;(H,6,7)
InChIKeyKWOQNLLUPLBZCT-UHFFFAOYSA-N
XLogP0.89
TPSA78.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(trifluoromethyl)-2-pyridinyl] 2-hydroxyacetate
CID 86171784
5-(trifluoromethyl)-2-[3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]propoxy]pyridine
CID 57449137
2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine
CID 142536166
(3-chloro-6-methyl-2-pyridinyl)-[(4S,6R)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 70213191
3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine
CID 22175085
2-(9H-fluoren-9-yl)-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]ethanone
CID 3770302
2-fluoro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]benzamide
CID 129392878
N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide
CID 172787175
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 162588142
[3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate
CID 171535135
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyridine-2-carboxamide
CID 71918358

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane?
The IUPAC name of 2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane (CID 167682262) is 2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane.
What is the SMILES notation for 2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane?
The canonical SMILES for 2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane is FC(F)(F)c1ccc(OCC2CC3CC(C3)[NH2+]2)nc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane?
The InChIKey is KWOQNLLUPLBZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O.C2HF3O2/c14-13(15,16)9-1-2-12(17-6-9)19-7-11-5-8-3-10(4-8)18-11;3-2(4,5)1(6)7/h1-2,6,8,10-11,18H,3-5,7H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane?
2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane has a molecular weight of 386.29 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane is sourced from PubChem (CID 167682262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).