![CAS 871543-59-8 3-[3-(Trifluoromethyl)phenyl]-2-propenal molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/871543-59-8.gif)
CAS RN: 871543-59-8
3-[3-(Trifluoromethyl)phenyl]-2-propenal
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.20250929 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS871543-59-8
- Purity/Analytical Methods: >99.0%
871543-59-8 / (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enal
Basic Information
CAS
871543-59-8
Multi CAS
Yes
Molecular Formula
C10F3H7O
Molecular Weight
200.160000
Exact Mass
200.044899
InChI
InChI=1S/C10H7F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1-7H
InChIKey
JMKMLIWUWJNVIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.54
TPSA
17.07
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
2.7
Consensus LogP
2.73
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-1.87
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
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