1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone

C14H12F3N3O2 — CID 121095594

IUPAC1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C14H12F3N3O2/c1-8(21)20-6-10(7-20)13-18-12(19-22-13)9-3-2-4-11(5-9)14(15,16)17/h2-5,10H,6-7H2,1H3
InChIKeyUWGBTCUSUDXADV-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.70
Rot. Bonds2

About 1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone

1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone (PubChem CID 121095594) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
PubChem CID121095594
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C14H12F3N3O2/c1-8(21)20-6-10(7-20)13-18-12(19-22-13)9-3-2-4-11(5-9)14(15,16)17/h2-5,10H,6-7H2,1H3
InChIKeyUWGBTCUSUDXADV-UHFFFAOYSA-N
XLogP2.70
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121095643
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095143
2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide
CID 71784129
2-(4-fluorophenyl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 71784104
1-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 71784114
(1-methyl-3-phenylpyrazol-5-yl)-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 71784092
N-thiophen-2-yl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxamide
CID 71784173
3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide
CID 121095898
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one
CID 71784100
5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 71784157
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholin-4-yl]ethanone
CID 167893080

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone (CID 121095594) is 1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1.
What is the InChIKey of 1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone?
The InChIKey is UWGBTCUSUDXADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-8(21)20-6-10(7-20)13-18-12(19-22-13)9-3-2-4-11(5-9)14(15,16)17/h2-5,10H,6-7H2,1H3.
What are the key properties of 1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone?
1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone has a molecular weight of 311.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 121095594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).