tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate

C12H19F3N2O3 — CID 166085475

IUPACtert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)20-10(19)17-6-4-16(5-7-17)9(18)8-12(13,14)15/h4-8H2,1-3H3
InChIKeyGVPKAISTBARIGL-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate

tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate (PubChem CID 166085475) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate
PubChem CID166085475
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nametert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-11(2,3)20-10(19)17-6-4-16(5-7-17)9(18)8-12(13,14)15/h4-8H2,1-3H3
InChIKeyGVPKAISTBARIGL-UHFFFAOYSA-N
XLogP2.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate (CID 166085475) is tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate?
The InChIKey is GVPKAISTBARIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-11(2,3)20-10(19)17-6-4-16(5-7-17)9(18)8-12(13,14)15/h4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate?
tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 166085475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).