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

C13H12F3N3O2 — CID 137462970

IUPAC5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(N3CCC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-6-8(10-7-21-12(20)18-17-10)2-3-11(9)19-4-1-5-19/h2-3,6H,1,4-5,7H2,(H,18,20)
InChIKeyZPYHYTCGOWHJGS-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.36
Rot. Bonds2

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

5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462970) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462970
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(N3CCC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-6-8(10-7-21-12(20)18-17-10)2-3-11(9)19-4-1-5-19/h2-3,6H,1,4-5,7H2,(H,18,20)
InChIKeyZPYHYTCGOWHJGS-UHFFFAOYSA-N
XLogP2.36
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462970) is 5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(N3CCC3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is ZPYHYTCGOWHJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)9-6-8(10-7-21-12(20)18-17-10)2-3-11(9)19-4-1-5-19/h2-3,6H,1,4-5,7H2,(H,18,20).
What are the key properties of 5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 299.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azetidin-1-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).