CAS RN: 886767-93-7
4-Boc-2-(4-(trifluoroMethyl)phenyl)piperazine
- Product code: SSC-200149
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
886767-93-7 / tert-butyl 3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
Basic Information
CAS
886767-93-7
Multi CAS
Yes
Molecular Formula
C16F3H21N2O2
Molecular Weight
330.340000
Exact Mass
330.155512
InChI
InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-9-8-20-13(10-21)11-4-6-12(7-5-11)16(17,18)19/h4-7,13,20H,8-10H2,1-3H3
InChIKey
OFLVGTQESIIGGB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.99
TPSA
41.57
LogP / Solubility
WLOGP
3.59
MLOGP
3.17
XLogP3
2.9
Consensus LogP
3.22
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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