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

C13H17F6N6O+ — CID 7316621

IUPAC4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-prop-2-enyl-1,3,5-triazin-2-amine
SMILESC=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CC[NH2+]CC2)n1
InChIInChI=1S/C13H16F6N6O/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/h2,8,20H,1,3-7H2,(H,21,22,23,24)/p+1
InChIKeyFLYSINHSQRXFFK-UHFFFAOYSA-O
MW387.31 g/mol
LogP0.72
Rot. Bonds6

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

4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-prop-2-enyl-1,3,5-triazin-2-amine (PubChem CID 7316621) has the molecular formula C13H17F6N6O+ and a molecular weight of 387.31 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-prop-2-enyl-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-prop-2-enyl-1,3,5-triazin-2-amine
PubChem CID7316621
Molecular FormulaC13H17F6N6O+
Molecular Weight387.31 g/mol
Exact Mass387.14
IUPAC Name4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-prop-2-enyl-1,3,5-triazin-2-amine
SMILESC=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CC[NH2+]CC2)n1
InChIInChI=1S/C13H16F6N6O/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/h2,8,20H,1,3-7H2,(H,21,22,23,24)/p+1
InChIKeyFLYSINHSQRXFFK-UHFFFAOYSA-O
XLogP0.72
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-6-(morpholin-4-yl)-N-(prop-2-en-1-yl)-1,3,5-triazin-2-amine
CID 2827457
4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-6-(piperidin-1-yl)-N-(prop-2-en-1-yl)-1,3,5-triazin-2-amine
CID 2827458
4-(1-Piperazinyl)-N-propyl-6-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1,3,5-triazin-2-amine
CID 3953767
1,3,5-Triazine, 2-allylamino-4,6-bis(2,2,2-trifluoro-1-trifluoromethylethoxy)-
CID 549774
4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-6-(piperazin-1-yl)-N-(prop-2-en-1-yl)-1,3,5-triazin-2-amine
CID 3899680
4-(4-{4,6-bis[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-1,3,5-triazin-2-yl}piperazin-1-yl)-6-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-N-(prop-2-en-1-yl)-1,3,5-triazin-2-amine
CID 4020158
4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-6-(piperazin-1-yl)-N-(propan-2-yl)-1,3,5-triazin-2-amine
CID 4296765
4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-N-(2-methylpropyl)-6-(piperazin-1-yl)-1,3,5-triazin-2-amine
CID 4579491
N-Butyl-4-(1-piperazinyl)-6-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1,3,5-triazin-2-amine
CID 5029923
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
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
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-propan-2-yl-1,3,5-triazin-2-amine
CID 7299633

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-prop-2-enyl-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-prop-2-enyl-1,3,5-triazin-2-amine (CID 7316621) is 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-1,3,5-triazin-2-amine is C=CCNc1nc(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-prop-2-enyl-1,3,5-triazin-2-amine?
The InChIKey is FLYSINHSQRXFFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16F6N6O/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/h2,8,20H,1,3-7H2,(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-prop-2-enyl-1,3,5-triazin-2-amine?
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-4-ium-1-yl-N-prop-2-enyl-1,3,5-triazin-2-amine has a molecular weight of 387.31 g/mol, XLogP of 0.72, 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-prop-2-enyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 7316621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).