1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C9H7F4N3O3 — CID 20549013

IUPAC1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CC=C(F)F)c(=O)n1CC=C(F)F
InChIInChI=1S/C9H7F4N3O3/c10-5(11)1-3-15-7(17)14-8(18)16(9(15)19)4-2-6(12)13/h1-2H,3-4H2,(H,14,17,18)
InChIKeyYPRKKXLRULJNQD-UHFFFAOYSA-N
MW281.17 g/mol
LogP0.26
Rot. Bonds4

About 1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 20549013) has the molecular formula C9H7F4N3O3 and a molecular weight of 281.17 g/mol. Its IUPAC name is 1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID20549013
Molecular FormulaC9H7F4N3O3
Molecular Weight281.17 g/mol
Exact Mass281.04
IUPAC Name1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CC=C(F)F)c(=O)n1CC=C(F)F
InChIInChI=1S/C9H7F4N3O3/c10-5(11)1-3-15-7(17)14-8(18)16(9(15)19)4-2-6(12)13/h1-2H,3-4H2,(H,14,17,18)
InChIKeyYPRKKXLRULJNQD-UHFFFAOYSA-N
XLogP0.26
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.17
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 20549013) is 1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(CC=C(F)F)c(=O)n1CC=C(F)F.
What is the InChIKey of 1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YPRKKXLRULJNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3O3/c10-5(11)1-3-15-7(17)14-8(18)16(9(15)19)4-2-6(12)13/h1-2H,3-4H2,(H,14,17,18).
What are the key properties of 1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 281.17 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20549013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).