2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine

C21H40F2N6O6 — CID 18431957

IUPAC2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCOC(F)(F)N(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1
InChIInChI=1S/C21H40F2N6O6/c1-7-8-9-10-11-12-35-21(22,23)29(17-34-6)20-25-18(27(13-30-2)14-31-3)24-19(26-20)28(15-32-4)16-33-5/h7-17H2,1-6H3
InChIKeyFRVASVIEJJUQLS-UHFFFAOYSA-N
MW510.58 g/mol
LogP2.85
Rot. Bonds21

About 2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine

2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 18431957) has the molecular formula C21H40F2N6O6 and a molecular weight of 510.58 g/mol. Its IUPAC name is 2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID18431957
Molecular FormulaC21H40F2N6O6
Molecular Weight510.58 g/mol
Exact Mass510.30
IUPAC Name2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCOC(F)(F)N(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1
InChIInChI=1S/C21H40F2N6O6/c1-7-8-9-10-11-12-35-21(22,23)29(17-34-6)20-25-18(27(13-30-2)14-31-3)24-19(26-20)28(15-32-4)16-33-5/h7-17H2,1-6H3
InChIKeyFRVASVIEJJUQLS-UHFFFAOYSA-N
XLogP2.85
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

Bis(methoxymethyl)tetrakis((octadecyloxy)methyl)melamine
CID 121232749
1,3,5-Triazine-2,4,6-triamine, N,N',N''-tris(methoxymethyl)-N,N',N''-tris[(octadecyloxy)methyl]-
CID 106496
N,N,N',N',N''-pentakis(methoxymethyl)-N''-[(octadecyloxy)methyl]-1,3,5-triazine-2,4,6-triamine
CID 118650
2,4,6-Tris(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3,5-triazine
CID 425024
(4,6-Dimethoxy-1,3,5-triazin-2-yl)-dimethyl-(octylperoxymethyl)azanium;trifluoromethanesulfonate
CID 141470657
N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine
CID 173230959
4-N,6-N,6-N-tris(methoxymethyl)-2-N,2-N,4-N-tris(octadecoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 21118155
2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-2-N-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 160272442
[Hydroxymethyl-[4-[hydroxymethyl(methoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol
CID 176472522
[[4-[Bis(hydroxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
CID 176472569
2,4,6-Triheptoxy-1,3,5-triazine
CID 132523929
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pentoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 89941233

Frequently Asked Questions

What is the IUPAC name of 2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 18431957) is 2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCOC(F)(F)N(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1.
What is the InChIKey of 2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is FRVASVIEJJUQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40F2N6O6/c1-7-8-9-10-11-12-35-21(22,23)29(17-34-6)20-25-18(27(13-30-2)14-31-3)24-19(26-20)28(15-32-4)16-33-5/h7-17H2,1-6H3.
What are the key properties of 2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine?
2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 510.58 g/mol, XLogP of 2.85, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 18431957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).