2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine

C8H11F3N4 — CID 79040438

IUPAC2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine
SMILESNc1cncc(NCCCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4/c9-8(10,11)2-1-3-14-7-5-13-4-6(12)15-7/h4-5H,1-3H2,(H3,12,14,15)
InChIKeyILFYXDSTIBCELR-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.81
Rot. Bonds4

About 2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine

2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine (PubChem CID 79040438) has the molecular formula C8H11F3N4 and a molecular weight of 220.20 g/mol. Its IUPAC name is 2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine
PubChem CID79040438
Molecular FormulaC8H11F3N4
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine
SMILESNc1cncc(NCCCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4/c9-8(10,11)2-1-3-14-7-5-13-4-6(12)15-7/h4-5H,1-3H2,(H3,12,14,15)
InChIKeyILFYXDSTIBCELR-UHFFFAOYSA-N
XLogP1.81
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine?
The IUPAC name of 2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine (CID 79040438) is 2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine.
What is the SMILES notation for 2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine?
The canonical SMILES for 2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine is Nc1cncc(NCCCC(F)(F)F)n1.
What is the InChIKey of 2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine?
The InChIKey is ILFYXDSTIBCELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4/c9-8(10,11)2-1-3-14-7-5-13-4-6(12)15-7/h4-5H,1-3H2,(H3,12,14,15).
What are the key properties of 2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine?
2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine has a molecular weight of 220.20 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4,4,4-trifluorobutyl)pyrazine-2,6-diamine is sourced from PubChem (CID 79040438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).