2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one

C11H8F4N2O2 — CID 141213683

IUPAC2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one
SMILESCN1N=C(c2cccc(C(F)(F)F)c2F)OCC1=O
InChIInChI=1S/C11H8F4N2O2/c1-17-8(18)5-19-10(16-17)6-3-2-4-7(9(6)12)11(13,14)15/h2-4H,5H2,1H3
InChIKeyORMOIQWXWUFQJK-UHFFFAOYSA-N
MW276.19 g/mol
LogP1.99
Rot. Bonds1

About 2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one

2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one (PubChem CID 141213683) has the molecular formula C11H8F4N2O2 and a molecular weight of 276.19 g/mol. Its IUPAC name is 2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one
PubChem CID141213683
Molecular FormulaC11H8F4N2O2
Molecular Weight276.19 g/mol
Exact Mass276.05
IUPAC Name2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one
SMILESCN1N=C(c2cccc(C(F)(F)F)c2F)OCC1=O
InChIInChI=1S/C11H8F4N2O2/c1-17-8(18)5-19-10(16-17)6-3-2-4-7(9(6)12)11(13,14)15/h2-4H,5H2,1H3
InChIKeyORMOIQWXWUFQJK-UHFFFAOYSA-N
XLogP1.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one (CID 141213683) is 2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one is CN1N=C(c2cccc(C(F)(F)F)c2F)OCC1=O.
What is the InChIKey of 2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one?
The InChIKey is ORMOIQWXWUFQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O2/c1-17-8(18)5-19-10(16-17)6-3-2-4-7(9(6)12)11(13,14)15/h2-4H,5H2,1H3.
What are the key properties of 2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one?
2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one has a molecular weight of 276.19 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 141213683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).