5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine

C15H29F3N2O — CID 64842451

IUPAC5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
SMILESCC(C)(C)C1CN(CCCOCC(F)(F)F)C(C)(C)CN1
InChIInChI=1S/C15H29F3N2O/c1-13(2,3)12-9-20(14(4,5)10-19-12)7-6-8-21-11-15(16,17)18/h12,19H,6-11H2,1-5H3
InChIKeyXVXSDCIPHGSYQH-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.05
Rot. Bonds5

About 5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine

5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine (PubChem CID 64842451) has the molecular formula C15H29F3N2O and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine.

Molecular Properties

Compound Name5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
PubChem CID64842451
Molecular FormulaC15H29F3N2O
Molecular Weight310.40 g/mol
Exact Mass310.22
IUPAC Name5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
SMILESCC(C)(C)C1CN(CCCOCC(F)(F)F)C(C)(C)CN1
InChIInChI=1S/C15H29F3N2O/c1-13(2,3)12-9-20(14(4,5)10-19-12)7-6-8-21-11-15(16,17)18/h12,19H,6-11H2,1-5H3
InChIKeyXVXSDCIPHGSYQH-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine?
The IUPAC name of 5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine (CID 64842451) is 5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine.
What is the SMILES notation for 5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine?
The canonical SMILES for 5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine is CC(C)(C)C1CN(CCCOCC(F)(F)F)C(C)(C)CN1.
What is the InChIKey of 5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine?
The InChIKey is XVXSDCIPHGSYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N2O/c1-13(2,3)12-9-20(14(4,5)10-19-12)7-6-8-21-11-15(16,17)18/h12,19H,6-11H2,1-5H3.
What are the key properties of 5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine?
5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine has a molecular weight of 310.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine is sourced from PubChem (CID 64842451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).