1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione

C12H13F4N3O5 — CID 142309951

IUPAC1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC2CO2)c(=O)n(CC(F)(F)C(F)F)c(=O)n1CC1CO1
InChIInChI=1S/C12H13F4N3O5/c13-8(14)12(15,16)5-19-10(21)17(1-6-3-23-6)9(20)18(11(19)22)2-7-4-24-7/h6-8H,1-5H2
InChIKeyLDUYXHORGPPVPZ-UHFFFAOYSA-N
MW355.24 g/mol
LogP-1.13
Rot. Bonds7

About 1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione

1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 142309951) has the molecular formula C12H13F4N3O5 and a molecular weight of 355.24 g/mol. Its IUPAC name is 1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID142309951
Molecular FormulaC12H13F4N3O5
Molecular Weight355.24 g/mol
Exact Mass355.08
IUPAC Name1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC2CO2)c(=O)n(CC(F)(F)C(F)F)c(=O)n1CC1CO1
InChIInChI=1S/C12H13F4N3O5/c13-8(14)12(15,16)5-19-10(21)17(1-6-3-23-6)9(20)18(11(19)22)2-7-4-24-7/h6-8H,1-5H2
InChIKeyLDUYXHORGPPVPZ-UHFFFAOYSA-N
XLogP-1.13
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Triglycidyl isocyanurate
CID 17142
Teroxirone
CID 6917771
beta-Triglycidyl isocyanurate, (+)-
CID 198383
Triglycidyl isocyanurate, (S,S,S)-
CID 11197252
1-Methyl-3,5-bis((oxiran-2-yl)methyl)-1,3,5-triazinane-2,4,6-trione
CID 22922743
Triglycidyl isocyanurate, (R,S,S)-
CID 23725045
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;methane
CID 158376177
1,3-Bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropentyl)-1,3,5-triazinane-2,4,6-trione
CID 160421644
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
1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 22088527
1-(oxiran-2-ylmethyl)-3,5-bis[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 22088529
1,3-bis(oxiran-2-ylmethyl)-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 22969893

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione (CID 142309951) is 1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-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-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CC2CO2)c(=O)n(CC(F)(F)C(F)F)c(=O)n1CC1CO1.
What is the InChIKey of 1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is LDUYXHORGPPVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N3O5/c13-8(14)12(15,16)5-19-10(21)17(1-6-3-23-6)9(20)18(11(19)22)2-7-4-24-7/h6-8H,1-5H2.
What are the key properties of 1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 355.24 g/mol, XLogP of -1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 142309951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).