[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate

C18H13F3N2O3 — CID 8934316

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate
SMILESCc1ccc(-c2noc(COC(=O)c3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H13F3N2O3/c1-11-6-8-12(9-7-11)16-22-15(26-23-16)10-25-17(24)13-4-2-3-5-14(13)18(19,20)21/h2-9H,10H2,1H3
InChIKeyMGXIBLTYCHKZNY-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.42
Rot. Bonds4

About [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate (PubChem CID 8934316) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate
PubChem CID8934316
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate
SMILESCc1ccc(-c2noc(COC(=O)c3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H13F3N2O3/c1-11-6-8-12(9-7-11)16-22-15(26-23-16)10-25-17(24)13-4-2-3-5-14(13)18(19,20)21/h2-9H,10H2,1H3
InChIKeyMGXIBLTYCHKZNY-UHFFFAOYSA-N
XLogP4.42
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate (CID 8934316) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate is Cc1ccc(-c2noc(COC(=O)c3ccccc3C(F)(F)F)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate?
The InChIKey is MGXIBLTYCHKZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-11-6-8-12(9-7-11)16-22-15(26-23-16)10-25-17(24)13-4-2-3-5-14(13)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate has a molecular weight of 362.31 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 8934316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).