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

C15H9F3N2O2 — CID 621613

IUPAC4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cccc(C(F)(F)F)c2)n1-c1ccccc1
InChIInChI=1S/C15H9F3N2O2/c16-15(17,18)11-6-4-5-10(9-11)13-19-22-14(21)20(13)12-7-2-1-3-8-12/h1-9H
InChIKeyYIRQYALWFSVLDV-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.51
Rot. Bonds2

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

4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one (PubChem CID 621613) has the molecular formula C15H9F3N2O2 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
PubChem CID621613
Molecular FormulaC15H9F3N2O2
Molecular Weight306.24 g/mol
Exact Mass306.06
IUPAC Name4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cccc(C(F)(F)F)c2)n1-c1ccccc1
InChIInChI=1S/C15H9F3N2O2/c16-15(17,18)11-6-4-5-10(9-11)13-19-22-14(21)20(13)12-7-2-1-3-8-12/h1-9H
InChIKeyYIRQYALWFSVLDV-UHFFFAOYSA-N
XLogP3.51
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one (CID 621613) is 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2cccc(C(F)(F)F)c2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The InChIKey is YIRQYALWFSVLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2/c16-15(17,18)11-6-4-5-10(9-11)13-19-22-14(21)20(13)12-7-2-1-3-8-12/h1-9H.
What are the key properties of 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one has a molecular weight of 306.24 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 621613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).