1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione

C16H15F10N3O6 — CID 158376178

IUPAC1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C16H15F10N3O6/c1-12(17,18)14(21,22)16(25,26)35-15(23,24)13(19,20)6-29-10(31)27(2-7-4-33-7)9(30)28(11(29)32)3-8-5-34-8/h7-8H,2-6H2,1H3
InChIKeyPJTMALUWPJVNIH-UHFFFAOYSA-N
MW535.29 g/mol
LogP1.10
Rot. Bonds11

About 1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione

1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 158376178) has the molecular formula C16H15F10N3O6 and a molecular weight of 535.29 g/mol. Its IUPAC name is 1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID158376178
Molecular FormulaC16H15F10N3O6
Molecular Weight535.29 g/mol
Exact Mass535.08
IUPAC Name1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C16H15F10N3O6/c1-12(17,18)14(21,22)16(25,26)35-15(23,24)13(19,20)6-29-10(31)27(2-7-4-33-7)9(30)28(11(29)32)3-8-5-34-8/h7-8H,2-6H2,1H3
InChIKeyPJTMALUWPJVNIH-UHFFFAOYSA-N
XLogP1.10
TPSA100.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.29
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione (CID 158376178) is 1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione is CC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PJTMALUWPJVNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F10N3O6/c1-12(17,18)14(21,22)16(25,26)35-15(23,24)13(19,20)6-29-10(31)27(2-7-4-33-7)9(30)28(11(29)32)3-8-5-34-8/h7-8H,2-6H2,1H3.
What are the key properties of 1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 535.29 g/mol, XLogP of 1.10, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 158376178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).