tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate

C12H19F3N2O3 — CID 175527947

IUPACtert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(F)C(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-12(2,3)20-11(19)17-6-4-16(5-7-17)10(18)8(13)9(14)15/h8-9H,4-7H2,1-3H3
InChIKeyKCZLVEKKZZBUAN-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate

tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate (PubChem CID 175527947) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate
PubChem CID175527947
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nametert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(F)C(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-12(2,3)20-11(19)17-6-4-16(5-7-17)10(18)8(13)9(14)15/h8-9H,4-7H2,1-3H3
InChIKeyKCZLVEKKZZBUAN-UHFFFAOYSA-N
XLogP1.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate (CID 175527947) is tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(F)C(F)F)CC1.
What is the InChIKey of tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate?
The InChIKey is KCZLVEKKZZBUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-12(2,3)20-11(19)17-6-4-16(5-7-17)10(18)8(13)9(14)15/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate?
tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,3,3-trifluoropropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 175527947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).