5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione

C9H13FN2O4 — CID 104767895

IUPAC5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)OCCN1C(=O)NC(=O)C(F)C1=O
InChIInChI=1S/C9H13FN2O4/c1-5(2)16-4-3-12-8(14)6(10)7(13)11-9(12)15/h5-6H,3-4H2,1-2H3,(H,11,13,15)
InChIKeyXAKZNRQXSKQKHC-UHFFFAOYSA-N
MW232.21 g/mol
LogP-0.17
Rot. Bonds4

About 5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione

5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 104767895) has the molecular formula C9H13FN2O4 and a molecular weight of 232.21 g/mol. Its IUPAC name is 5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione
PubChem CID104767895
Molecular FormulaC9H13FN2O4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)OCCN1C(=O)NC(=O)C(F)C1=O
InChIInChI=1S/C9H13FN2O4/c1-5(2)16-4-3-12-8(14)6(10)7(13)11-9(12)15/h5-6H,3-4H2,1-2H3,(H,11,13,15)
InChIKeyXAKZNRQXSKQKHC-UHFFFAOYSA-N
XLogP-0.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione (CID 104767895) is 5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione is CC(C)OCCN1C(=O)NC(=O)C(F)C1=O.
What is the InChIKey of 5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XAKZNRQXSKQKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O4/c1-5(2)16-4-3-12-8(14)6(10)7(13)11-9(12)15/h5-6H,3-4H2,1-2H3,(H,11,13,15).
What are the key properties of 5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione?
5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 232.21 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 104767895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).