3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one

C11H9F3N2O2 — CID 174975809

IUPAC3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one
SMILESCc1cc(C)cc(-n2nc(C(F)(F)F)oc2=O)c1
InChIInChI=1S/C11H9F3N2O2/c1-6-3-7(2)5-8(4-6)16-10(17)18-9(15-16)11(12,13)14/h3-5H,1-2H3
InChIKeyMIXRATJCVYQVND-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.46
Rot. Bonds1

About 3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one

3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one (PubChem CID 174975809) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one
PubChem CID174975809
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one
SMILESCc1cc(C)cc(-n2nc(C(F)(F)F)oc2=O)c1
InChIInChI=1S/C11H9F3N2O2/c1-6-3-7(2)5-8(4-6)16-10(17)18-9(15-16)11(12,13)14/h3-5H,1-2H3
InChIKeyMIXRATJCVYQVND-UHFFFAOYSA-N
XLogP2.46
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one (CID 174975809) is 3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one is Cc1cc(C)cc(-n2nc(C(F)(F)F)oc2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one?
The InChIKey is MIXRATJCVYQVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-6-3-7(2)5-8(4-6)16-10(17)18-9(15-16)11(12,13)14/h3-5H,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one?
3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one has a molecular weight of 258.20 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 174975809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).