![CAS 71682-89-8 3-amino-3-[4-(trifluoromethyl)phenyl]acrylonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/71682-89-8.gif)
CAS RN: 71682-89-8
3-amino-3-[4-(trifluoromethyl)phenyl]acrylonitrile
- Product code: SSC-181256
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
71682-89-8 / 3-amino-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
Basic Information
CAS
71682-89-8
Multi CAS
Yes
Molecular Formula
C10F3H7N2
Molecular Weight
212.170000
Exact Mass
212.056133
InChI
InChI=1S/C10H7F3N2/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-5H,15H2
InChIKey
YKHUYEGEZRFKOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.22
TPSA
49.81
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.1
Consensus LogP
2.29
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
2-Propenenitrile, 3-amino-3-(2-methylphenyl)-
- CAS RN: 71682-90-1
- Product Code: SSC-181257
-
3-OXO-3-[4-(TRIFLUOROMETHYL)PHENYL]PROPANENITRILE
- CAS RN: 71682-94-5
- Product Code: SSC-181260
-
-
-
3-(5-BROMO-THIOPHEN-2-YL)-3-OXO-PROPIONITRILE
- CAS RN: 71683-02-8
- Product Code: SSC-181263
-
Calcium 2-oxoglutarate
- CAS RN: 71686-01-6
- Product Code: starshine_CAS71686-01-6
- Purity/Analytical method: >99.0%
![CAS 71682-94-5 3-OXO-3-[4-(TRIFLUOROMETHYL)PHENYL]PROPANENITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/71682-94-5.gif)
