3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine

C13H25F3N2O — CID 64833632

IUPAC3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
SMILESCC(C)CC1CN(CCCOCC(F)(F)F)CCN1
InChIInChI=1S/C13H25F3N2O/c1-11(2)8-12-9-18(6-4-17-12)5-3-7-19-10-13(14,15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyXNENEOVGYKANQL-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.28
Rot. Bonds7

About 3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine

3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine (PubChem CID 64833632) has the molecular formula C13H25F3N2O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
PubChem CID64833632
Molecular FormulaC13H25F3N2O
Molecular Weight282.35 g/mol
Exact Mass282.19
IUPAC Name3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
SMILESCC(C)CC1CN(CCCOCC(F)(F)F)CCN1
InChIInChI=1S/C13H25F3N2O/c1-11(2)8-12-9-18(6-4-17-12)5-3-7-19-10-13(14,15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyXNENEOVGYKANQL-UHFFFAOYSA-N
XLogP2.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine?
The IUPAC name of 3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine (CID 64833632) is 3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine.
What is the SMILES notation for 3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine?
The canonical SMILES for 3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine is CC(C)CC1CN(CCCOCC(F)(F)F)CCN1.
What is the InChIKey of 3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine?
The InChIKey is XNENEOVGYKANQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O/c1-11(2)8-12-9-18(6-4-17-12)5-3-7-19-10-13(14,15)16/h11-12,17H,3-10H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine?
3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine has a molecular weight of 282.35 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine is sourced from PubChem (CID 64833632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).