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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2227206-47-3 / 4-(trifluoromethoxy)cyclohexan-1-one
Basic Information
CAS
2227206-47-3
Multi CAS
No
Molecular Formula
C7H9F3O2
Molecular Weight
182.140000
Exact Mass
182.055464
SMILES
C1CC(=O)CCC1OC(F)(F)F
InChI
InChI=1S/C7H9F3O2/c8-7(9,10)12-6-3-1-5(11)2-4-6/h6H,1-4H2
InChIKey
SHUOFWYUHNSVHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
34.4
TPSA
26.3
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
1.5
Consensus LogP
1.77
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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