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

C6H5F2N3O3 — CID 152503594

IUPAC1-(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)[nH]1
InChIInChI=1S/C6H5F2N3O3/c7-3(8)1-2-11-5(13)9-4(12)10-6(11)14/h1H,2H2,(H2,9,10,12,13,14)
InChIKeyYDZJEZQJNADWER-UHFFFAOYSA-N
MW205.12 g/mol
LogP-0.99
Rot. Bonds2

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

1-(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 152503594) has the molecular formula C6H5F2N3O3 and a molecular weight of 205.12 g/mol. Its IUPAC name is 1-(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID152503594
Molecular FormulaC6H5F2N3O3
Molecular Weight205.12 g/mol
Exact Mass205.03
IUPAC Name1-(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)[nH]1
InChIInChI=1S/C6H5F2N3O3/c7-3(8)1-2-11-5(13)9-4(12)10-6(11)14/h1H,2H2,(H2,9,10,12,13,14)
InChIKeyYDZJEZQJNADWER-UHFFFAOYSA-N
XLogP-0.99
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.12
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 152503594) is 1-(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(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)[nH]1.
What is the InChIKey of 1-(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YDZJEZQJNADWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N3O3/c7-3(8)1-2-11-5(13)9-4(12)10-6(11)14/h1H,2H2,(H2,9,10,12,13,14).
What are the key properties of 1-(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 205.12 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroprop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 152503594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).