N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

C13H15F3N4O4 — CID 78805032

IUPACN-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCC(F)(F)F)c1=O
InChIInChI=1S/C13H15F3N4O4/c1-3-5-18-10(22)19(6-4-2)12(24)20(11(18)23)7-9(21)17-8-13(14,15)16/h3-4H,1-2,5-8H2,(H,17,21)
InChIKeyISCHDHLLQKJDIW-UHFFFAOYSA-N
MW348.28 g/mol
LogP-0.78
Rot. Bonds7

About N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (PubChem CID 78805032) has the molecular formula C13H15F3N4O4 and a molecular weight of 348.28 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
PubChem CID78805032
Molecular FormulaC13H15F3N4O4
Molecular Weight348.28 g/mol
Exact Mass348.10
IUPAC NameN-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCC(F)(F)F)c1=O
InChIInChI=1S/C13H15F3N4O4/c1-3-5-18-10(22)19(6-4-2)12(24)20(11(18)23)7-9(21)17-8-13(14,15)16/h3-4H,1-2,5-8H2,(H,17,21)
InChIKeyISCHDHLLQKJDIW-UHFFFAOYSA-N
XLogP-0.78
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (CID 78805032) is N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCC(F)(F)F)c1=O.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The InChIKey is ISCHDHLLQKJDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O4/c1-3-5-18-10(22)19(6-4-2)12(24)20(11(18)23)7-9(21)17-8-13(14,15)16/h3-4H,1-2,5-8H2,(H,17,21).
What are the key properties of N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide has a molecular weight of 348.28 g/mol, XLogP of -0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is sourced from PubChem (CID 78805032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).