tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate

C13H22F3N3O2 — CID 103398290

IUPACtert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCCCC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O2/c1-12(2,3)21-11(20)19-8-7-18-10(9-19)17-6-4-5-13(14,15)16/h4-9H2,1-3H3,(H,17,18)
InChIKeyGLHSKIFBTJUBDL-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.57
Rot. Bonds3

About tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398290) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398290
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Nametert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCCCC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O2/c1-12(2,3)21-11(20)19-8-7-18-10(9-19)17-6-4-5-13(14,15)16/h4-9H2,1-3H3,(H,17,18)
InChIKeyGLHSKIFBTJUBDL-UHFFFAOYSA-N
XLogP2.57
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-(4,5-dihydro-1H-imidazol-2-yl)ethyl)-N-methylcarbamate
CID 132343787
Tert-butyl 5-(methylamino)-1,2,3,6-tetrahydropyrazine-1-carboxylate hydrochloride
CID 165910008
tert-Butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 86635440
Tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate
CID 144563756
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-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398165
tert-butyl 6-(2,2-difluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398288
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398290) is tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN=C(NCCCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is GLHSKIFBTJUBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-12(2,3)21-11(20)19-8-7-18-10(9-19)17-6-4-5-13(14,15)16/h4-9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).