tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate

C11H19F3N2O2 — CID 118427908

IUPACtert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCNC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)7-16-5-4-15-8(6-16)11(12,13)14/h8,15H,4-7H2,1-3H3
InChIKeyVKECNMBHRPYELI-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.16
Rot. Bonds2

About tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate

tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate (PubChem CID 118427908) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate
PubChem CID118427908
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Nametert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCNC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)7-16-5-4-15-8(6-16)11(12,13)14/h8,15H,4-7H2,1-3H3
InChIKeyVKECNMBHRPYELI-UHFFFAOYSA-N
XLogP1.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 2-piperazinoacetate
CID 2757326
Tert-butyl (2S)-piperazine-2-carboxylate
CID 45115680
methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
CID 164633061
[2-(3-Methylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
CID 89396681
(1,2-Dimethylpiperazin-2-yl) 2,2,2-trifluoroacetate
CID 140053141
(1,2,6-Trimethylpiperazin-2-yl) 2,2,2-trifluoroacetate
CID 140053142
[(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate
CID 140679319
[(2S,6R)-1-ethyl-2,6-dimethylpiperazin-2-yl] 2,2,2-trifluoroacetate
CID 140679320
Tert-butyl 1-(2-fluoroethyl)piperazine-2-carboxylate
CID 141072887
[1-(methylamino)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl] 2,2,2-trifluoroacetate
CID 146455431
[(2R,6S)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate
CID 153316786
[(2S)-1-ethyl-2-methylpiperazin-2-yl] 2,2,2-trifluoroacetate
CID 153408576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate (CID 118427908) is tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCNC(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate?
The InChIKey is VKECNMBHRPYELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)7-16-5-4-15-8(6-16)11(12,13)14/h8,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate?
tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate has a molecular weight of 268.28 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(trifluoromethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 118427908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).