3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile

C9H9F3N4O — CID 62866007

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCCOCC(F)(F)F
InChIInChI=1S/C9H9F3N4O/c10-9(11,12)6-17-4-3-16-8-7(5-13)14-1-2-15-8/h1-2H,3-4,6H2,(H,15,16)
InChIKeyUPTUXNJBIJFTBA-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.34
Rot. Bonds5

About 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile

3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile (PubChem CID 62866007) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile
PubChem CID62866007
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCCOCC(F)(F)F
InChIInChI=1S/C9H9F3N4O/c10-9(11,12)6-17-4-3-16-8-7(5-13)14-1-2-15-8/h1-2H,3-4,6H2,(H,15,16)
InChIKeyUPTUXNJBIJFTBA-UHFFFAOYSA-N
XLogP1.34
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile (CID 62866007) is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile is N#Cc1nccnc1NCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile?
The InChIKey is UPTUXNJBIJFTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c10-9(11,12)6-17-4-3-16-8-7(5-13)14-1-2-15-8/h1-2H,3-4,6H2,(H,15,16).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile?
3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile has a molecular weight of 246.19 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 62866007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).