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

C14H13F3N2O2 — CID 137463400

IUPAC5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC(C)=Cc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-8(2)5-9-3-4-10(6-11(9)14(15,16)17)12-7-21-13(20)19-18-12/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyQBAOBQMAFUWUGE-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.57
Rot. Bonds2

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

5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463400) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463400
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC(C)=Cc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-8(2)5-9-3-4-10(6-11(9)14(15,16)17)12-7-21-13(20)19-18-12/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyQBAOBQMAFUWUGE-UHFFFAOYSA-N
XLogP3.57
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463400) is 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is CC(C)=Cc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is QBAOBQMAFUWUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8(2)5-9-3-4-10(6-11(9)14(15,16)17)12-7-21-13(20)19-18-12/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 298.26 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).