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

C10H7F3N2O2 — CID 151625432

IUPAC5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cc(-c2n[nH]c(=O)o2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3N2O2/c1-5-2-6(8-14-15-9(16)17-8)4-7(3-5)10(11,12)13/h2-4H,1H3,(H,15,16)
InChIKeyQPJYPKBYDXUAAM-UHFFFAOYSA-N
MW244.17 g/mol
LogP2.36
Rot. Bonds1

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

5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 151625432) has the molecular formula C10H7F3N2O2 and a molecular weight of 244.17 g/mol. Its IUPAC name is 5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID151625432
Molecular FormulaC10H7F3N2O2
Molecular Weight244.17 g/mol
Exact Mass244.05
IUPAC Name5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cc(-c2n[nH]c(=O)o2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3N2O2/c1-5-2-6(8-14-15-9(16)17-8)4-7(3-5)10(11,12)13/h2-4H,1H3,(H,15,16)
InChIKeyQPJYPKBYDXUAAM-UHFFFAOYSA-N
XLogP2.36
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazole
CID 142244739
5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one
CID 858350
2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 58961736
5-[6-(trifluoromethyl)-1H-indol-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 162536103
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
(1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol
CID 159221377
6-(3,5-dimethylphenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106513664
5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 162556163
5-(3-ethylphenyl)-3H-1,3,4-oxadiazol-2-one
CID 146425078
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
5-(3-bromophenyl)-3H-1,3,4-oxadiazol-2-one
CID 24874409
5-[3-fluoro-5-(1-piperidin-4-ylethylamino)-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745486

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 151625432) is 5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is Cc1cc(-c2n[nH]c(=O)o2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is QPJYPKBYDXUAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2/c1-5-2-6(8-14-15-9(16)17-8)4-7(3-5)10(11,12)13/h2-4H,1H3,(H,15,16).
What are the key properties of 5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 244.17 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 151625432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).