5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione

C9H11F3N2O3 — CID 112600572

IUPAC5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(CCC(F)(F)F)C1=O
InChIInChI=1S/C9H11F3N2O3/c1-8(2)5(15)13-7(17)14(6(8)16)4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,15,17)
InChIKeyJVBRGBJHVTWMFD-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.04
Rot. Bonds2

About 5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione

5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione (PubChem CID 112600572) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione
PubChem CID112600572
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(CCC(F)(F)F)C1=O
InChIInChI=1S/C9H11F3N2O3/c1-8(2)5(15)13-7(17)14(6(8)16)4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,15,17)
InChIKeyJVBRGBJHVTWMFD-UHFFFAOYSA-N
XLogP1.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione (CID 112600572) is 5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione is CC1(C)C(=O)NC(=O)N(CCC(F)(F)F)C1=O.
What is the InChIKey of 5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JVBRGBJHVTWMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-8(2)5(15)13-7(17)14(6(8)16)4-3-9(10,11)12/h3-4H2,1-2H3,(H,13,15,17).
What are the key properties of 5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione?
5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 252.19 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112600572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).