2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine

C15H29F3N2O — CID 64838787

IUPAC2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine
SMILESCCCC1CN(CCOCC(F)(F)F)C(C(C)(C)C)CN1
InChIInChI=1S/C15H29F3N2O/c1-5-6-12-10-20(7-8-21-11-15(16,17)18)13(9-19-12)14(2,3)4/h12-13,19H,5-11H2,1-4H3
InChIKeyPXJZOPOFJAYVPA-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.05
Rot. Bonds6

About 2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine

2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine (PubChem CID 64838787) has the molecular formula C15H29F3N2O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine.

Molecular Properties

Compound Name2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine
PubChem CID64838787
Molecular FormulaC15H29F3N2O
Molecular Weight310.40 g/mol
Exact Mass310.22
IUPAC Name2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine
SMILESCCCC1CN(CCOCC(F)(F)F)C(C(C)(C)C)CN1
InChIInChI=1S/C15H29F3N2O/c1-5-6-12-10-20(7-8-21-11-15(16,17)18)13(9-19-12)14(2,3)4/h12-13,19H,5-11H2,1-4H3
InChIKeyPXJZOPOFJAYVPA-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.05
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 2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine?
The IUPAC name of 2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine (CID 64838787) is 2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine.
What is the SMILES notation for 2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine?
The canonical SMILES for 2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine is CCCC1CN(CCOCC(F)(F)F)C(C(C)(C)C)CN1.
What is the InChIKey of 2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine?
The InChIKey is PXJZOPOFJAYVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N2O/c1-5-6-12-10-20(7-8-21-11-15(16,17)18)13(9-19-12)14(2,3)4/h12-13,19H,5-11H2,1-4H3.
What are the key properties of 2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine?
2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine has a molecular weight of 310.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine is sourced from PubChem (CID 64838787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).