6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one

C10H7F3N2O2 — CID 137465173

IUPAC6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1OC(=O)NN=C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H7F3N2O2/c1-4-9(14-15-10(16)17-4)5-2-6(11)8(13)7(12)3-5/h2-4H,1H3,(H,15,16)
InChIKeyWIXCBUGLUXGJCB-UHFFFAOYSA-N
MW244.17 g/mol
LogP1.94
Rot. Bonds1

About 6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one

6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137465173) has the molecular formula C10H7F3N2O2 and a molecular weight of 244.17 g/mol. Its IUPAC name is 6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137465173
Molecular FormulaC10H7F3N2O2
Molecular Weight244.17 g/mol
Exact Mass244.05
IUPAC Name6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1OC(=O)NN=C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H7F3N2O2/c1-4-9(14-15-10(16)17-4)5-2-6(11)8(13)7(12)3-5/h2-4H,1H3,(H,15,16)
InChIKeyWIXCBUGLUXGJCB-UHFFFAOYSA-N
XLogP1.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137465173) is 6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one is CC1OC(=O)NN=C1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is WIXCBUGLUXGJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2/c1-4-9(14-15-10(16)17-4)5-2-6(11)8(13)7(12)3-5/h2-4H,1H3,(H,15,16).
What are the key properties of 6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one?
6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 244.17 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(3,4,5-trifluorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137465173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).