1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C12H6F9N3O3 — CID 18008331

IUPAC1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC(F)=C(F)F)c(=O)n(CC(F)=C(F)F)c(=O)n1CC(F)=C(F)F
InChIInChI=1S/C12H6F9N3O3/c13-4(7(16)17)1-22-10(25)23(2-5(14)8(18)19)12(27)24(11(22)26)3-6(15)9(20)21/h1-3H2
InChIKeyHZMRWVMITKPWFK-UHFFFAOYSA-N
MW411.18 g/mol
LogP2.40
Rot. Bonds6

About 1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 18008331) has the molecular formula C12H6F9N3O3 and a molecular weight of 411.18 g/mol. Its IUPAC name is 1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID18008331
Molecular FormulaC12H6F9N3O3
Molecular Weight411.18 g/mol
Exact Mass411.03
IUPAC Name1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC(F)=C(F)F)c(=O)n(CC(F)=C(F)F)c(=O)n1CC(F)=C(F)F
InChIInChI=1S/C12H6F9N3O3/c13-4(7(16)17)1-22-10(25)23(2-5(14)8(18)19)12(27)24(11(22)26)3-6(15)9(20)21/h1-3H2
InChIKeyHZMRWVMITKPWFK-UHFFFAOYSA-N
XLogP2.40
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 18008331) is 1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CC(F)=C(F)F)c(=O)n(CC(F)=C(F)F)c(=O)n1CC(F)=C(F)F.
What is the InChIKey of 1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HZMRWVMITKPWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F9N3O3/c13-4(7(16)17)1-22-10(25)23(2-5(14)8(18)19)12(27)24(11(22)26)3-6(15)9(20)21/h1-3H2.
What are the key properties of 1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 411.18 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2,3,3-trifluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 18008331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).