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

C9H5F3N2O2 — CID 135507040

IUPAC3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C9H5F3N2O2/c10-9(11,12)6-3-1-2-5(4-6)7-13-8(15)16-14-7/h1-4H,(H,13,14,15)
InChIKeyKYELIEUHUOQBJA-UHFFFAOYSA-N
MW230.15 g/mol
LogP2.05
Rot. Bonds1

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

3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135507040) has the molecular formula C9H5F3N2O2 and a molecular weight of 230.15 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135507040
Molecular FormulaC9H5F3N2O2
Molecular Weight230.15 g/mol
Exact Mass230.03
IUPAC Name3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C9H5F3N2O2/c10-9(11,12)6-3-1-2-5(4-6)7-13-8(15)16-14-7/h1-4H,(H,13,14,15)
InChIKeyKYELIEUHUOQBJA-UHFFFAOYSA-N
XLogP2.05
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135418577
3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 135480523
3-(3-Methylphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135839721
3-(3-Methylbenzyl)-1,2,4-oxadiazol-5(4H)-one
CID 136072239
3-(3-methylphenyl)-4H-1,2,4-thiadiazol-5-one
CID 135411149
3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 136165594
N'-({[(1,2,2-Trichlorovinyl)amino]carbonyl}oxy)-3,5-bis(trifluoromethyl)benzenecarboximidamide
CID 9555545
3-(4-Methylphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135442560
3-(2,4-Dimethylphenyl)1,2,4-oxadiazolin-5-one
CID 136138556
3-[4-(tert-Butyl)phenyl]-1,2,4-oxadiazol-5(4H)-one
CID 136165550
3-Methylbenzamide oxime, O-trifluoroacetyl-
CID 91736381
3-(2-Fluorophenyl)-4-methyl-1,2,4-oxadiazol-5-one
CID 117711144

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135507040) is 3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is KYELIEUHUOQBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2/c10-9(11,12)6-3-1-2-5(4-6)7-13-8(15)16-14-7/h1-4H,(H,13,14,15).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 230.15 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135507040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).