4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine

C13H19F5N6 — CID 146106372

IUPAC4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine
SMILESCCC(C)N1CCN(c2nc(N)nc(C(F)(F)C(F)(F)F)n2)CC1
InChIInChI=1S/C13H19F5N6/c1-3-8(2)23-4-6-24(7-5-23)11-21-9(20-10(19)22-11)12(14,15)13(16,17)18/h8H,3-7H2,1-2H3,(H2,19,20,21,22)
InChIKeyJUSUTMUWZMGBNE-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.03
Rot. Bonds4

About 4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine

4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine (PubChem CID 146106372) has the molecular formula C13H19F5N6 and a molecular weight of 354.33 g/mol. Its IUPAC name is 4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine
PubChem CID146106372
Molecular FormulaC13H19F5N6
Molecular Weight354.33 g/mol
Exact Mass354.16
IUPAC Name4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine
SMILESCCC(C)N1CCN(c2nc(N)nc(C(F)(F)C(F)(F)F)n2)CC1
InChIInChI=1S/C13H19F5N6/c1-3-8(2)23-4-6-24(7-5-23)11-21-9(20-10(19)22-11)12(14,15)13(16,17)18/h8H,3-7H2,1-2H3,(H2,19,20,21,22)
InChIKeyJUSUTMUWZMGBNE-UHFFFAOYSA-N
XLogP2.03
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine (CID 146106372) is 4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine is CCC(C)N1CCN(c2nc(N)nc(C(F)(F)C(F)(F)F)n2)CC1.
What is the InChIKey of 4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine?
The InChIKey is JUSUTMUWZMGBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F5N6/c1-3-8(2)23-4-6-24(7-5-23)11-21-9(20-10(19)22-11)12(14,15)13(16,17)18/h8H,3-7H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine?
4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine has a molecular weight of 354.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylpiperazin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 146106372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).