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

C13H11F3N2O2 — CID 137462812

IUPAC5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC=C(C)c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-7(2)9-4-3-8(5-10(9)13(14,15)16)11-6-20-12(19)18-17-11/h3-5H,1,6H2,2H3,(H,18,19)
InChIKeyKJYJSTIRHYSKPR-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.18
Rot. Bonds2

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

5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462812) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462812
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC=C(C)c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-7(2)9-4-3-8(5-10(9)13(14,15)16)11-6-20-12(19)18-17-11/h3-5H,1,6H2,2H3,(H,18,19)
InChIKeyKJYJSTIRHYSKPR-UHFFFAOYSA-N
XLogP3.18
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462812) is 5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is C=C(C)c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is KJYJSTIRHYSKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-7(2)9-4-3-8(5-10(9)13(14,15)16)11-6-20-12(19)18-17-11/h3-5H,1,6H2,2H3,(H,18,19).
What are the key properties of 5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 284.24 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).