CAS RN: 85694-31-1
METHYL 4,4,4-TRIFLUOROCROTONATE
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.20250826 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS85694-31-1
- Purity/Analytical Methods: >99.0%
85694-31-1 / methyl 4,4,4-trifluorobut-2-enoate
Basic Information
CAS
85694-31-1
Multi CAS
Yes
Molecular Formula
C5F3H5O2
Molecular Weight
154.090000
Exact Mass
154.024164
InChI
InChI=1S/C5H5F3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H,1H3
InChIKey
DMMZYYLXAGRBDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
27.21
TPSA
26.3
LogP / Solubility
WLOGP
1.28
MLOGP
1.12
XLogP3
1.5
Consensus LogP
1.3
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
1,2,5-Thiadiazolidine,2-(1-methylethyl)-,1,1-dioxide(9CI)
- CAS RN: 85694-52-6
- Product Code: SSC-194234
-
-
-
alfa-Conidendrin
- CAS RN: 85699-62-3
- Product Code: starshine_CAS85699-62-3
- Purity/Analytical method: >99.0%
-
1-(1-BENZYL-PIPERIDIN-4-YL)-PROPAN-2-ONE
- CAS RN: 85704-16-1
- Product Code: starshine_CAS85704-16-1
- Purity/Analytical method: >99.0%
-
