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

C14H21F6N6O+ — CID 7014094

IUPACN-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine
SMILESCCCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CC[NH2+]CC2)n1
InChIInChI=1S/C14H20F6N6O/c1-2-3-4-22-10-23-11(26-7-5-21-6-8-26)25-12(24-10)27-9(13(15,16)17)14(18,19)20/h9,21H,2-8H2,1H3,(H,22,23,24,25)/p+1
InChIKeyBKCZECLCJIGYJF-UHFFFAOYSA-O
MW403.35 g/mol
LogP1.34
Rot. Bonds7

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

N-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine (PubChem CID 7014094) has the molecular formula C14H21F6N6O+ and a molecular weight of 403.35 g/mol. Its IUPAC name is N-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine
PubChem CID7014094
Molecular FormulaC14H21F6N6O+
Molecular Weight403.35 g/mol
Exact Mass403.17
IUPAC NameN-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine
SMILESCCCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CC[NH2+]CC2)n1
InChIInChI=1S/C14H20F6N6O/c1-2-3-4-22-10-23-11(26-7-5-21-6-8-26)25-12(24-10)27-9(13(15,16)17)14(18,19)20/h9,21H,2-8H2,1H3,(H,22,23,24,25)/p+1
InChIKeyBKCZECLCJIGYJF-UHFFFAOYSA-O
XLogP1.34
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine (CID 7014094) is N-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine is CCCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CC[NH2+]CC2)n1.
What is the InChIKey of N-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine?
The InChIKey is BKCZECLCJIGYJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20F6N6O/c1-2-3-4-22-10-23-11(26-7-5-21-6-8-26)25-12(24-10)27-9(13(15,16)17)14(18,19)20/h9,21H,2-8H2,1H3,(H,22,23,24,25)/p+1.
What are the key properties of N-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine?
N-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine has a molecular weight of 403.35 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 7014094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).