CAS RN: 848192-92-7
1-Benzhydryl-3-(trifluoroMethyl)azetidin-3-ol
- Product code: SSC-192468
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
848192-92-7 / 1-benzhydryl-3-(trifluoromethyl)azetidin-3-ol
Basic Information
CAS
848192-92-7
Multi CAS
No
Molecular Formula
C17F3H16NO
Molecular Weight
307.310000
Exact Mass
307.118399
InChI
InChI=1S/C17H16F3NO/c18-17(19,20)16(22)11-21(12-16)15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,22H,11-12H2
InChIKey
WGGVLWJKPPOWCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.3
TPSA
23.47
LogP / Solubility
WLOGP
3.39
MLOGP
2.99
XLogP3
3.5
Consensus LogP
3.29
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
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
Yes
Synthetic Accessibility
2.5
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