4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one

C11H13FN4O — CID 136728217

IUPAC4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
SMILESCC/N=C1\NC(=O)NC(c2ccc(F)cc2)N1
InChIInChI=1S/C11H13FN4O/c1-2-13-10-14-9(15-11(17)16-10)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H3,13,14,15,16,17)
InChIKeyXWRLROSVVBGPPA-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.10
Rot. Bonds2

About 4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one

4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one (PubChem CID 136728217) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
PubChem CID136728217
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
SMILESCC/N=C1\NC(=O)NC(c2ccc(F)cc2)N1
InChIInChI=1S/C11H13FN4O/c1-2-13-10-14-9(15-11(17)16-10)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H3,13,14,15,16,17)
InChIKeyXWRLROSVVBGPPA-UHFFFAOYSA-N
XLogP1.10
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one?
The IUPAC name of 4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one (CID 136728217) is 4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one.
What is the SMILES notation for 4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one?
The canonical SMILES for 4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one is CC/N=C1\NC(=O)NC(c2ccc(F)cc2)N1.
What is the InChIKey of 4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one?
The InChIKey is XWRLROSVVBGPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O/c1-2-13-10-14-9(15-11(17)16-10)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3,(H3,13,14,15,16,17).
What are the key properties of 4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one?
4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one has a molecular weight of 236.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one is sourced from PubChem (CID 136728217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).