3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione

C15H11F3N2O4 — CID 157253220

IUPAC3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione
SMILESO=C(CC1COC1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H11F3N2O4/c16-15(17,18)14-19-13(20-24-14)10-3-1-9(2-4-10)12(22)11(21)5-8-6-23-7-8/h1-4,8H,5-7H2
InChIKeyAWOQKJDRHLHXCV-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.54
Rot. Bonds5

About 3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione

3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione (PubChem CID 157253220) has the molecular formula C15H11F3N2O4 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione.

Molecular Properties

Compound Name3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione
PubChem CID157253220
Molecular FormulaC15H11F3N2O4
Molecular Weight340.26 g/mol
Exact Mass340.07
IUPAC Name3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione
SMILESO=C(CC1COC1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H11F3N2O4/c16-15(17,18)14-19-13(20-24-14)10-3-1-9(2-4-10)12(22)11(21)5-8-6-23-7-8/h1-4,8H,5-7H2
InChIKeyAWOQKJDRHLHXCV-UHFFFAOYSA-N
XLogP2.54
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 139328525
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
N-[[(3S)-morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307656
N-methyl-N-(oxolan-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 126811766
N-(cyclopropylmethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86813056
1-(3,3-difluorocyclobutyl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propan-2-one
CID 158108713
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
pyrrolidin-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 71230722
N-cyclobutyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230838
2-(oxetan-3-yl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 162483592
azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777416
N-cyclooctyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489709

Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione?
The IUPAC name of 3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione (CID 157253220) is 3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione.
What is the SMILES notation for 3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione?
The canonical SMILES for 3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione is O=C(CC1COC1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione?
The InChIKey is AWOQKJDRHLHXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4/c16-15(17,18)14-19-13(20-24-14)10-3-1-9(2-4-10)12(22)11(21)5-8-6-23-7-8/h1-4,8H,5-7H2.
What are the key properties of 3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione?
3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione has a molecular weight of 340.26 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propane-1,2-dione is sourced from PubChem (CID 157253220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).