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

C14H24F3N3O2 — CID 103398291

IUPACtert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCCCCC(F)(F)F)C1
InChIInChI=1S/C14H24F3N3O2/c1-13(2,3)22-12(21)20-9-8-19-11(10-20)18-7-5-4-6-14(15,16)17/h4-10H2,1-3H3,(H,18,19)
InChIKeyOPCCXNMBGOKEQX-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.96
Rot. Bonds4

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

tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 103398291) has the molecular formula C14H24F3N3O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID103398291
Molecular FormulaC14H24F3N3O2
Molecular Weight323.36 g/mol
Exact Mass323.18
IUPAC Nametert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(NCCCCC(F)(F)F)C1
InChIInChI=1S/C14H24F3N3O2/c1-13(2,3)22-12(21)20-9-8-19-11(10-20)18-7-5-4-6-14(15,16)17/h4-10H2,1-3H3,(H,18,19)
InChIKeyOPCCXNMBGOKEQX-UHFFFAOYSA-N
XLogP2.96
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.96
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 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-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398290
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-[[1-(trifluoromethyl)cyclopropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106214986
tert-butyl 6-(2,2,3,3-tetrafluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106293719
tert-butyl 6-(2-fluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 130504171
tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate
CID 162594737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 103398291) is tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN=C(NCCCCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is OPCCXNMBGOKEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O2/c1-13(2,3)22-12(21)20-9-8-19-11(10-20)18-7-5-4-6-14(15,16)17/h4-10H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5,5,5-trifluoropentylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 103398291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).