[1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate

C11H17F3N2O3 — CID 153408589

IUPAC[1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CNCCN1C1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)10(17)19-9-7-15-3-4-16(9)8-1-5-18-6-2-8/h8-9,15H,1-7H2
InChIKeyALZVSDXXIUAHQV-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.50
Rot. Bonds2

About [1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate

[1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 153408589) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is [1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID153408589
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name[1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CNCCN1C1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)10(17)19-9-7-15-3-4-16(9)8-1-5-18-6-2-8/h8-9,15H,1-7H2
InChIKeyALZVSDXXIUAHQV-UHFFFAOYSA-N
XLogP0.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl] 2,2,2-trifluoroacetate
CID 140275101
[1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate
CID 146455431
1-(Oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid
CID 146455454
[1-(Oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate
CID 153408585
(1-Methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate
CID 153408588
(4-Piperidin-4-yl-1-propan-2-ylpiperazin-2-yl) 2,2,2-trifluoroacetate
CID 153408590
(3S)-3-[(3S)-morpholin-3-yl]-4-propan-2-ylmorpholine;2,2,2-trifluoroacetic acid
CID 11851097
(3S)-4-methyl-3-[(3S)-morpholin-3-yl]morpholine;2,2,2-trifluoroacetic acid
CID 16742172
1-(Tetrahydrofuran-3-yl)piperazinetrifluoroacetic acid salt
CID 75464837

Frequently Asked Questions

What is the IUPAC name of [1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate (CID 153408589) is [1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate is O=C(OC1CNCCN1C1CCOCC1)C(F)(F)F.
What is the InChIKey of [1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is ALZVSDXXIUAHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)10(17)19-9-7-15-3-4-16(9)8-1-5-18-6-2-8/h8-9,15H,1-7H2.
What are the key properties of [1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate?
[1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 282.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-4-yl)piperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153408589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).