5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine

C8H14F3N4+ — CID 163892991

IUPAC5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine
SMILES[H]/N=C(/[N+]1=C(N)CNCC1(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-7(2)4-14-3-5(12)15(7)6(13)8(9,10)11/h12-14H,3-4H2,1-2H3/p+1/b13-6+
InChIKeyQDEIUHHPXXIUNE-AWNIVKPZSA-O
MW223.22 g/mol
LogP0.28
Rot. Bonds

About 5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine

5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine (PubChem CID 163892991) has the molecular formula C8H14F3N4+ and a molecular weight of 223.22 g/mol. Its IUPAC name is 5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine
PubChem CID163892991
Molecular FormulaC8H14F3N4+
Molecular Weight223.22 g/mol
Exact Mass223.12
IUPAC Name5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine
SMILES[H]/N=C(/[N+]1=C(N)CNCC1(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-7(2)4-14-3-5(12)15(7)6(13)8(9,10)11/h12-14H,3-4H2,1-2H3/p+1/b13-6+
InChIKeyQDEIUHHPXXIUNE-AWNIVKPZSA-O
XLogP0.28
TPSA64.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.28
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 5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine?
The IUPAC name of 5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine (CID 163892991) is 5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine.
What is the SMILES notation for 5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine?
The canonical SMILES for 5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine is [H]/N=C(/[N+]1=C(N)CNCC1(C)C)C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine?
The InChIKey is QDEIUHHPXXIUNE-AWNIVKPZSA-O. The full InChI is InChI=1S/C8H13F3N4/c1-7(2)4-14-3-5(12)15(7)6(13)8(9,10)11/h12-14H,3-4H2,1-2H3/p+1/b13-6+.
What are the key properties of 5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine?
5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine has a molecular weight of 223.22 g/mol, XLogP of 0.28, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydro-1H-pyrazin-4-ium-3-amine is sourced from PubChem (CID 163892991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).