5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine

C16H23F3N2 — CID 64940572

IUPAC5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine
SMILESCCC1CNC(C(C)(C)C)CN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H23F3N2/c1-5-10-8-20-14(16(2,3)4)9-21(10)11-6-12(17)15(19)13(18)7-11/h6-7,10,14,20H,5,8-9H2,1-4H3
InChIKeyUDWRKVQOQUFLNE-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.71
Rot. Bonds2

About 5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine

5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine (PubChem CID 64940572) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine.

Molecular Properties

Compound Name5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine
PubChem CID64940572
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine
SMILESCCC1CNC(C(C)(C)C)CN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H23F3N2/c1-5-10-8-20-14(16(2,3)4)9-21(10)11-6-12(17)15(19)13(18)7-11/h6-7,10,14,20H,5,8-9H2,1-4H3
InChIKeyUDWRKVQOQUFLNE-UHFFFAOYSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2-ethyl-1-(2,3,5-trifluorophenyl)piperazine
CID 64941928
2-ethyl-5-methyl-1-(3,4,5-trifluorophenyl)piperazine
CID 64938560
5-tert-butyl-2-ethyl-1-phenylpiperazine
CID 64932615
5-tert-butyl-1-(2,6-difluoro-3-methylphenyl)-2-ethylpiperazine
CID 82802883
4-(5-tert-butyl-2-ethylpiperazin-1-yl)-N,N-dimethylaniline
CID 64933884
5-tert-butyl-2-ethyl-1-(4-fluoro-2-methoxyphenyl)piperazine
CID 64947856
5-tert-butyl-2-ethyl-1-(2-methylsulfanylphenyl)piperazine
CID 107646420
5-tert-butyl-2-ethyl-1-(2-propan-2-ylphenyl)piperazine
CID 64931164
5-tert-butyl-1-(2-chloro-5-methylphenyl)-2-ethylpiperazine
CID 107639962
5-tert-butyl-2-ethyl-1-[1-(2-fluorophenyl)ethyl]piperazine
CID 64945887
5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpiperazine
CID 114860447
1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-ethylpiperazine
CID 64841431

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine?
The IUPAC name of 5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine (CID 64940572) is 5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine.
What is the SMILES notation for 5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine?
The canonical SMILES for 5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine is CCC1CNC(C(C)(C)C)CN1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine?
The InChIKey is UDWRKVQOQUFLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-5-10-8-20-14(16(2,3)4)9-21(10)11-6-12(17)15(19)13(18)7-11/h6-7,10,14,20H,5,8-9H2,1-4H3.
What are the key properties of 5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine?
5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine has a molecular weight of 300.37 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-ethyl-1-(3,4,5-trifluorophenyl)piperazine is sourced from PubChem (CID 64940572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).