Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate

C10H17F3N2O2 — CID 66599850

IUPACtert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(C1)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-5-4-14-7(6-15)10(11,12)13/h7,14H,4-6H2,1-3H3
InChIKeyWCGKHZHOGLVVPU-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.60
Rot. Bonds2

About Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate

Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 66599850) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID66599850
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Nametert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(C1)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-5-4-14-7(6-15)10(11,12)13/h7,14H,4-6H2,1-3H3
InChIKeyWCGKHZHOGLVVPU-UHFFFAOYSA-N
XLogP1.60
TPSA41.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity286

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate (CID 66599850) is tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(C1)C(F)(F)F.
What is the InChIKey of Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is WCGKHZHOGLVVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-5-4-14-7(6-15)10(11,12)13/h7,14H,4-6H2,1-3H3.
What are the key properties of Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate?
Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 254.25 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 66599850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).