4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine

C6H10F3N4+ — CID 142945735

IUPAC4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine
SMILES[H]/N=C(/[N+]1=C(N)CNCC1)C(F)(F)F
InChIInChI=1S/C6H9F3N4/c7-6(8,9)5(11)13-2-1-12-3-4(13)10/h10-12H,1-3H2/p+1/b11-5+
InChIKeyLFEJSQGGOYZEFY-VZUCSPMQSA-O
MW195.17 g/mol
LogP-0.50
Rot. Bonds

About 4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine

4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine (PubChem CID 142945735) has the molecular formula C6H10F3N4+ and a molecular weight of 195.17 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine
PubChem CID142945735
Molecular FormulaC6H10F3N4+
Molecular Weight195.17 g/mol
Exact Mass195.09
IUPAC Name4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine
SMILES[H]/N=C(/[N+]1=C(N)CNCC1)C(F)(F)F
InChIInChI=1S/C6H9F3N4/c7-6(8,9)5(11)13-2-1-12-3-4(13)10/h10-12H,1-3H2/p+1/b11-5+
InChIKeyLFEJSQGGOYZEFY-VZUCSPMQSA-O
XLogP-0.50
TPSA64.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine?
The IUPAC name of 4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine (CID 142945735) is 4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine.
What is the SMILES notation for 4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine?
The canonical SMILES for 4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine is [H]/N=C(/[N+]1=C(N)CNCC1)C(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine?
The InChIKey is LFEJSQGGOYZEFY-VZUCSPMQSA-O. The full InChI is InChI=1S/C6H9F3N4/c7-6(8,9)5(11)13-2-1-12-3-4(13)10/h10-12H,1-3H2/p+1/b11-5+.
What are the key properties of 4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine?
4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine has a molecular weight of 195.17 g/mol, XLogP of -0.50, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethanimidoyl)-1,2,3,6-tetrahydropyrazin-4-ium-5-amine is sourced from PubChem (CID 142945735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).