CAS RN: 113048-68-3
3-(3-TRIFLUOROMETHYL-PHENYL)-ACRYLIC ACID ETHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250505 | 50mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS113048-68-3
- Purity/Analytical Methods: >99.0%
113048-68-3 / ethyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
Ethyl 3-(3-(trifluoromethyl)phenyl)acrylate | Ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate | 2-Propenoic acid,3-[3-(trifluoromethyl)phenyl]-,ethyl ester,(2E)-
Basic Information
CAS
113048-68-3
Multi CAS
Yes
Molecular Formula
C12H11F3O2
Molecular Weight
244.210000
Exact Mass
244.071114
SMILES
CCOC(=O)C=CC1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C12H11F3O2/c1-2-17-11(16)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-8H,2H2,1H3/b7-6+
InChIKey
RAEFFHZPTOFBED-VOTSOKGWSA-N
Synonyms
Ethyl 3-(3-(trifluoromethyl)phenyl)acrylate
Ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
2-Propenoic acid,3-[3-(trifluoromethyl)phenyl]-,ethyl ester,(2E)-
3-(3-TRIFLUOROMETHYL-PHENYL)-ACRYLIC ACID ETHYL ESTER
Ethyl3-(3-(trifluoromethyl)phenyl)acrylate
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
57.11
TPSA
26.3
LogP / Solubility
WLOGP
3.28
MLOGP
2.89
XLogP3
3.9
Consensus LogP
3.36
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly 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)
-1.88
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
