5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

C12H8F5N3O2 — CID 146424947

IUPAC5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(N3CC(F)(F)C3)c(C(F)(F)F)c2)o1
InChIInChI=1S/C12H8F5N3O2/c13-11(14)4-20(5-11)8-2-1-6(3-7(8)12(15,16)17)9-18-19-10(21)22-9/h1-3H,4-5H2,(H,19,21)
InChIKeyVNKPXGXTWNDLED-UHFFFAOYSA-N
MW321.21 g/mol
LogP2.50
Rot. Bonds2

About 5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 146424947) has the molecular formula C12H8F5N3O2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID146424947
Molecular FormulaC12H8F5N3O2
Molecular Weight321.21 g/mol
Exact Mass321.05
IUPAC Name5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(N3CC(F)(F)C3)c(C(F)(F)F)c2)o1
InChIInChI=1S/C12H8F5N3O2/c13-11(14)4-20(5-11)8-2-1-6(3-7(8)12(15,16)17)9-18-19-10(21)22-9/h1-3H,4-5H2,(H,19,21)
InChIKeyVNKPXGXTWNDLED-UHFFFAOYSA-N
XLogP2.50
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

5-[4-(Dimethylamino)phenyl]-1,3,4-oxadiazol-2-ol
CID 85956355
5-(1-Methylindolin-5-yl)-1,3,4-oxadiazol-2-ol
CID 146437789
5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 162676771
US11427553, Example 72
CID 137462970
US11427553, Example 279
CID 137463002
5-[4-Morpholino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146424925
5-[4-Pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146424983
5-[4-(3-Fluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146425047
5-(3-(Pyrrolidin-1-yl)-4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-ol
CID 146438014
5-[1-(Cyclopropylmethyl)indolin-5-yl]-1,3,4-oxadiazol-2-ol
CID 146424934
5-(1-Ethylindolin-5-yl)-1,3,4-oxadiazol-2-ol
CID 146424975
5-(1-Isopropylindolin-5-yl)-1,3,4-oxadiazol-2-ol
CID 146438029

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 146424947) is 5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc(N3CC(F)(F)C3)c(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is VNKPXGXTWNDLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5N3O2/c13-11(14)4-20(5-11)8-2-1-6(3-7(8)12(15,16)17)9-18-19-10(21)22-9/h1-3H,4-5H2,(H,19,21).
What are the key properties of 5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 321.21 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 146424947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).