tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate

C11H18F3N3O2 — CID 131701369

IUPACtert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C(\N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C11H18F3N3O2/c1-10(2,3)19-9(18)17-6-4-16(5-7-17)8(15)11(12,13)14/h15H,4-7H2,1-3H3/b15-8-
InChIKeyBDIFPBDQOKIASS-NVNXTCNLSA-N
MW281.28 g/mol
LogP2.08
Rot. Bonds

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

tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (PubChem CID 131701369) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
PubChem CID131701369
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Nametert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C(\N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C11H18F3N3O2/c1-10(2,3)19-9(18)17-6-4-16(5-7-17)8(15)11(12,13)14/h15H,4-7H2,1-3H3/b15-8-
InChIKeyBDIFPBDQOKIASS-NVNXTCNLSA-N
XLogP2.08
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 131701371
Tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563746
Tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563749
Tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563757
Tert-butyl 5-ethyl-3-imino-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563767
tert-butyl 6-(2,2,2-trifluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397878
tert-butyl 6-(2,2-difluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398288
tert-butyl 4-[N'-(2,2-difluoroethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111757674
tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111800795
tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111800796
tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803201
tert-butyl 4-[N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111803202

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (CID 131701369) is tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is [H]/N=C(\N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The InChIKey is BDIFPBDQOKIASS-NVNXTCNLSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-10(2,3)19-9(18)17-6-4-16(5-7-17)8(15)11(12,13)14/h15H,4-7H2,1-3H3/b15-8-.
What are the key properties of tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate has a molecular weight of 281.28 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 131701369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).