5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C11H9F3N2O2 — CID 137462829

IUPAC5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c1-6-2-3-7(4-8(6)11(12,13)14)9-5-18-10(17)16-15-9/h2-4H,5H2,1H3,(H,16,17)
InChIKeyDEZBCGCLCOIZBU-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.46
Rot. Bonds1

About 5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462829) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462829
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c1-6-2-3-7(4-8(6)11(12,13)14)9-5-18-10(17)16-15-9/h2-4H,5H2,1H3,(H,16,17)
InChIKeyDEZBCGCLCOIZBU-UHFFFAOYSA-N
XLogP2.46
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462829) is 5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is DEZBCGCLCOIZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-6-2-3-7(4-8(6)11(12,13)14)9-5-18-10(17)16-15-9/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 258.20 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).