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: ≥99%
- 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 | ≥99% | 0 Out of Stock | Hong Kong | Inquiry |
333-36-8 / 1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane
Basic Information
CAS
333-36-8
Multi CAS
No
Molecular Formula
C4F6H4O
Molecular Weight
182.060000
Exact Mass
182.016634
InChI
InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2
InChIKey
KGPPDNUWZNWPSI-UHFFFAOYSA-N
Physical Properties
Melting Point
122.5-123
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
22.93
TPSA
9.23
LogP / Solubility
WLOGP
2.13
MLOGP
1.87
XLogP3
2.3
Consensus LogP
2.1
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.32
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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