CAS RN: 400-38-4
Isopropyl Trifluoroacetate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260208 | 5g / 25g / 100g / 500g / 2.5kg | Confirm by inquiry | Shanghai, Shandong | 8-10 business days | Inquiry |
- Product code: ICTT1761
- Purity/Analytical Methods: >98.0%(GC)
400-38-4 / propan-2-yl 2,2,2-trifluoroacetate
Basic Information
CAS
400-38-4
Multi CAS
No
Molecular Formula
C5F3H7O2
Molecular Weight
156.100000
Exact Mass
156.039814
InChI
InChI=1S/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
InChIKey
ASAXRKSDVDALDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
27.28
TPSA
26.3
LogP / Solubility
WLOGP
1.5
MLOGP
1.31
XLogP3
2
Consensus LogP
1.6
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
