tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate

C17H29F3N2O2 — CID 162617548

IUPACtert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate
SMILESCC/C(=C\C(C)(C)C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29F3N2O2/c1-7-13(12-16(5,6)17(18,19)20)21-8-10-22(11-9-21)14(23)24-15(2,3)4/h12H,7-11H2,1-6H3/b13-12+
InChIKeyGEVBDMAHCSCSRI-OUKQBFOZSA-N
MW350.43 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate

tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate (PubChem CID 162617548) has the molecular formula C17H29F3N2O2 and a molecular weight of 350.43 g/mol. Its IUPAC name is tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate
PubChem CID162617548
Molecular FormulaC17H29F3N2O2
Molecular Weight350.43 g/mol
Exact Mass350.22
IUPAC Nametert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate
SMILESCC/C(=C\C(C)(C)C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29F3N2O2/c1-7-13(12-16(5,6)17(18,19)20)21-8-10-22(11-9-21)14(23)24-15(2,3)4/h12H,7-11H2,1-6H3/b13-12+
InChIKeyGEVBDMAHCSCSRI-OUKQBFOZSA-N
XLogP4.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate (CID 162617548) is tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate is CC/C(=C\C(C)(C)C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate?
The InChIKey is GEVBDMAHCSCSRI-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H29F3N2O2/c1-7-13(12-16(5,6)17(18,19)20)21-8-10-22(11-9-21)14(23)24-15(2,3)4/h12H,7-11H2,1-6H3/b13-12+.
What are the key properties of tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate has a molecular weight of 350.43 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-6,6,6-trifluoro-5,5-dimethylhex-3-en-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162617548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).