tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate

C13H22F3N3O3 — CID 103398165

IUPACtert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCCOCC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O3/c1-12(2,3)22-11(20)19-6-4-17-10(8-19)18-5-7-21-9-13(14,15)16/h4-9H2,1-3H3,(H,17,18)
InChIKeyIFLDFAHLCOSUTD-UHFFFAOYSA-N
MW325.33 g/mol
LogP1.80
Rot. Bonds4

About tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398165) has the molecular formula C13H22F3N3O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398165
Molecular FormulaC13H22F3N3O3
Molecular Weight325.33 g/mol
Exact Mass325.16
IUPAC Nametert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCCOCC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O3/c1-12(2,3)22-11(20)19-6-4-17-10(8-19)18-5-7-21-9-13(14,15)16/h4-9H2,1-3H3,(H,17,18)
InChIKeyIFLDFAHLCOSUTD-UHFFFAOYSA-N
XLogP1.80
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563757
tert-butyl 6-(2,2,2-trifluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397878
tert-butyl 6-(3,3,3-trifluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398141
tert-butyl 6-(2,2-difluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398288
tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398290
tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398291
tert-butyl 6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105647102
tert-butyl 6-[(3,3-difluoro-2-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105647703
tert-butyl 6-[2-(2,2-difluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105912977
tert-butyl 6-(4,4,4-trifluorobutan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105940375
tert-butyl 6-[(2,2-difluoro-3-hydroxypropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106178007
tert-butyl 6-(2,2,3,3-tetrafluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106293719

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398165) is tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN=C(NCCOCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is IFLDFAHLCOSUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O3/c1-12(2,3)22-11(20)19-6-4-17-10(8-19)18-5-7-21-9-13(14,15)16/h4-9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).