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

C15H9F3N2O2 — CID 621801

IUPAC3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9F3N2O2/c16-15(17,18)11-7-4-8-12(9-11)20-13(19-22-14(20)21)10-5-2-1-3-6-10/h1-9H
InChIKeyRLETVNFWTBXZRV-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.51
Rot. Bonds2

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

3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one (PubChem CID 621801) has the molecular formula C15H9F3N2O2 and a molecular weight of 306.24 g/mol. Its IUPAC name is 3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
PubChem CID621801
Molecular FormulaC15H9F3N2O2
Molecular Weight306.24 g/mol
Exact Mass306.06
IUPAC Name3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9F3N2O2/c16-15(17,18)11-7-4-8-12(9-11)20-13(19-22-14(20)21)10-5-2-1-3-6-10/h1-9H
InChIKeyRLETVNFWTBXZRV-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 3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one (CID 621801) is 3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccccc2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The InChIKey is RLETVNFWTBXZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2/c16-15(17,18)11-7-4-8-12(9-11)20-13(19-22-14(20)21)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
3-phenyl-4-[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 3-phenyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 621801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).