CAS RN: 2101206-18-0
tert-butyl 3-fluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
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.20260401 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2101206-18-0
- Purity/Analytical Methods: >99.0%
2101206-18-0 / tert-butyl 3-fluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
Basic Information
CAS
2101206-18-0
Multi CAS
No
Molecular Formula
C11H17F4NO3
Molecular Weight
287.250000
Exact Mass
287.114456
SMILES
CC(C)(C)OC(=O)N1CCC(C(C1)F)(C(F)(F)F)O
InChI
InChI=1S/C11H17F4NO3/c1-9(2,3)19-8(17)16-5-4-10(18,7(12)6-16)11(13,14)15/h7,18H,4-6H2,1-3H3
InChIKey
DRZJZPGHAVOPRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.32
TPSA
49.77
LogP / Solubility
WLOGP
2.26
MLOGP
2
XLogP3
2
Consensus LogP
2.09
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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