ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate

C13H23F3N2O2 — CID 78964972

IUPACethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate
SMILESCCCC(C(=O)OCC)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-3-5-11(12(19)20-4-2)18-8-6-17(7-9-18)10-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyIUKXYDSWYAXWBS-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.90
Rot. Bonds6

About ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate

ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate (PubChem CID 78964972) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate
PubChem CID78964972
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Nameethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate
SMILESCCCC(C(=O)OCC)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-3-5-11(12(19)20-4-2)18-8-6-17(7-9-18)10-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyIUKXYDSWYAXWBS-UHFFFAOYSA-N
XLogP1.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-methylpiperazin-1-yl)pentanoate
CID 78964984
ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054024
ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 82768968
ethyl (2R)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pentanoate
CID 95353154
ethyl 2-thiomorpholin-4-ylpentanoate
CID 78964920
ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate
CID 78964963
ethyl (2R)-2-(4-hydroxypiperidin-1-yl)pentanoate
CID 95346550
ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate
CID 83042181
ethyl 2-(aziridin-1-yl)octadecanoate
CID 21446509
ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate
CID 83041873
3-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanehydrazide
CID 103229575
2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 62968051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate?
The IUPAC name of ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate (CID 78964972) is ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate.
What is the SMILES notation for ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate?
The canonical SMILES for ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate is CCCC(C(=O)OCC)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate?
The InChIKey is IUKXYDSWYAXWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-3-5-11(12(19)20-4-2)18-8-6-17(7-9-18)10-13(14,15)16/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate?
ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate has a molecular weight of 296.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate is sourced from PubChem (CID 78964972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).