4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine

C13H19F6N6O+ — CID 7034441

IUPAC4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine
SMILESCCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CC[NH2+]CC2)n1
InChIInChI=1S/C13H18F6N6O/c1-2-3-21-9-22-10(25-6-4-20-5-7-25)24-11(23-9)26-8(12(14,15)16)13(17,18)19/h8,20H,2-7H2,1H3,(H,21,22,23,24)/p+1
InChIKeyDLZHRNPRMVGEIY-UHFFFAOYSA-O
MW389.32 g/mol
LogP0.95
Rot. Bonds6

About 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine

4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine (PubChem CID 7034441) has the molecular formula C13H19F6N6O+ and a molecular weight of 389.32 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine
PubChem CID7034441
Molecular FormulaC13H19F6N6O+
Molecular Weight389.32 g/mol
Exact Mass389.15
IUPAC Name4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine
SMILESCCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CC[NH2+]CC2)n1
InChIInChI=1S/C13H18F6N6O/c1-2-3-21-9-22-10(25-6-4-20-5-7-25)24-11(23-9)26-8(12(14,15)16)13(17,18)19/h8,20H,2-7H2,1H3,(H,21,22,23,24)/p+1
InChIKeyDLZHRNPRMVGEIY-UHFFFAOYSA-O
XLogP0.95
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine (CID 7034441) is 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine is CCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CC[NH2+]CC2)n1.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine?
The InChIKey is DLZHRNPRMVGEIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18F6N6O/c1-2-3-21-9-22-10(25-6-4-20-5-7-25)24-11(23-9)26-8(12(14,15)16)13(17,18)19/h8,20H,2-7H2,1H3,(H,21,22,23,24)/p+1.
What are the key properties of 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine?
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine has a molecular weight of 389.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 7034441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).