[(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium

C8H11F3NO3Tl — CID 142455278

IUPAC[(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium
SMILESO=C(N1CCCC[C@@H]1COO[Tl])C(F)(F)F
InChIInChI=1S/C8H12F3NO3.Tl/c9-8(10,11)7(13)12-4-2-1-3-6(12)5-15-14;/h6,14H,1-5H2;/q;+1/p-1/t6-;/m1./s1
InChIKeyPWSQWVRGMIJGOJ-FYZOBXCZSA-M
MW430.56 g/mol
LogP0.96
Rot. Bonds3

About [(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium

[(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium (PubChem CID 142455278) has the molecular formula C8H11F3NO3Tl and a molecular weight of 430.56 g/mol. Its IUPAC name is [(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium.

Molecular Properties

Compound Name[(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium
PubChem CID142455278
Molecular FormulaC8H11F3NO3Tl
Molecular Weight430.56 g/mol
Exact Mass431.04
IUPAC Name[(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium
SMILESO=C(N1CCCC[C@@H]1COO[Tl])C(F)(F)F
InChIInChI=1S/C8H12F3NO3.Tl/c9-8(10,11)7(13)12-4-2-1-3-6(12)5-15-14;/h6,14H,1-5H2;/q;+1/p-1/t6-;/m1./s1
InChIKeyPWSQWVRGMIJGOJ-FYZOBXCZSA-M
XLogP0.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(2-butylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 162620815
2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]acetic acid
CID 61372651
1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 62735060
1-[2-(2-aminoacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 115006809
2-methoxy-2-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 103021432
2,2,2-trifluoro-1-[2-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 169137651
tert-butyl 2-(trifluoromethoxymethyl)piperidine-1-carboxylate
CID 54772419
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049
butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
CID 601862
1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
CID 4120910
2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium
CID 145235799
1-(2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-4-yl)-2,2,2-trifluoroethanone
CID 178143561

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium?
The IUPAC name of [(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium (CID 142455278) is [(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium.
What is the SMILES notation for [(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium?
The canonical SMILES for [(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium is O=C(N1CCCC[C@@H]1COO[Tl])C(F)(F)F.
What is the InChIKey of [(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium?
The InChIKey is PWSQWVRGMIJGOJ-FYZOBXCZSA-M. The full InChI is InChI=1S/C8H12F3NO3.Tl/c9-8(10,11)7(13)12-4-2-1-3-6(12)5-15-14;/h6,14H,1-5H2;/q;+1/p-1/t6-;/m1./s1.
What are the key properties of [(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium?
[(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium has a molecular weight of 430.56 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium is sourced from PubChem (CID 142455278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).