piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone

C13H22F3N3O2 — CID 61490666

IUPACpiperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1CCOCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)10-21-9-8-18-5-1-2-11(18)12(20)19-6-3-17-4-7-19/h11,17H,1-10H2
InChIKeyCITAEZOIPCGYHY-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.46
Rot. Bonds5

About piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone

piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone (PubChem CID 61490666) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone
PubChem CID61490666
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Namepiperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1CCOCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)10-21-9-8-18-5-1-2-11(18)12(20)19-6-3-17-4-7-19/h11,17H,1-10H2
InChIKeyCITAEZOIPCGYHY-UHFFFAOYSA-N
XLogP0.46
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone?
The IUPAC name of piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone (CID 61490666) is piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone is O=C(C1CCCN1CCOCC(F)(F)F)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone?
The InChIKey is CITAEZOIPCGYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c14-13(15,16)10-21-9-8-18-5-1-2-11(18)12(20)19-6-3-17-4-7-19/h11,17H,1-10H2.
What are the key properties of piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone?
piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone has a molecular weight of 309.33 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 61490666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).