![CAS 87310-69-8 N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-oxopropanamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/87310-69-8.gif)
CAS RN: 87310-69-8
N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-oxopropanamide
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.20260407 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS87310-69-8
- Purity/Analytical Methods: >99.0%
87310-69-8 / N-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopropanamide
Basic Information
CAS
87310-69-8
Multi CAS
Yes
Molecular Formula
C11F3H7N2O2
Molecular Weight
256.180000
Exact Mass
256.045962
InChI
InChI=1S/C11H7F3N2O2/c1-6(17)10(18)16-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4H,1H3,(H,16,18)
InChIKey
KSMBAOCZDHBYCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.47
TPSA
69.96
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
1.6
Consensus LogP
1.85
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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