1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione

C9H9F12N9O3 — CID 87856393

IUPAC1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(C(CN(F)F)N(F)F)c(=O)n(C(CN(F)F)N(F)F)c(=O)n1C(CN(F)F)N(F)F
InChIInChI=1S/C9H9F12N9O3/c10-22(11)1-4(28(16)17)25-7(31)26(5(29(18)19)2-23(12)13)9(33)27(8(25)32)6(30(20)21)3-24(14)15/h4-6H,1-3H2
InChIKeyHTVBAFTYWKWPIV-UHFFFAOYSA-N
MW519.21 g/mol
LogP1.09
Rot. Bonds12

About 1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 87856393) has the molecular formula C9H9F12N9O3 and a molecular weight of 519.21 g/mol. Its IUPAC name is 1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID87856393
Molecular FormulaC9H9F12N9O3
Molecular Weight519.21 g/mol
Exact Mass519.06
IUPAC Name1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(C(CN(F)F)N(F)F)c(=O)n(C(CN(F)F)N(F)F)c(=O)n1C(CN(F)F)N(F)F
InChIInChI=1S/C9H9F12N9O3/c10-22(11)1-4(28(16)17)25-7(31)26(5(29(18)19)2-23(12)13)9(33)27(8(25)32)6(30(20)21)3-24(14)15/h4-6H,1-3H2
InChIKeyHTVBAFTYWKWPIV-UHFFFAOYSA-N
XLogP1.09
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.21
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 87856393) is 1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(C(CN(F)F)N(F)F)c(=O)n(C(CN(F)F)N(F)F)c(=O)n1C(CN(F)F)N(F)F.
What is the InChIKey of 1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HTVBAFTYWKWPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F12N9O3/c10-22(11)1-4(28(16)17)25-7(31)26(5(29(18)19)2-23(12)13)9(33)27(8(25)32)6(30(20)21)3-24(14)15/h4-6H,1-3H2.
What are the key properties of 1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 519.21 g/mol, XLogP of 1.09, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[1,2-bis(difluoroamino)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 87856393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).