![CAS 202823-22-1 5-[4-(Trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/202823-22-1.gif)
CAS RN: 202823-22-1
5-[4-(Trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260205 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS202823-22-1
- Purity/Analytical Methods: >99.0%
202823-22-1 / 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
Basic Information
CAS
202823-22-1
Multi CAS
No
Molecular Formula
C9H5F3N2O2
Molecular Weight
230.140000
Exact Mass
230.030312
SMILES
C1=CC(=CC=C1C2=NNC(=O)O2)C(F)(F)F
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)6-3-1-5(2-4-6)7-13-14-8(15)16-7/h1-4H,(H,14,15)
InChIKey
BCRSLAQHKCXLSV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.56
TPSA
58.89
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.3
Consensus LogP
2.05
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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