CAS RN: 477905-43-4
Cyclohexanecarbonyl chloride, 4-(trifluoromethyl)- (9CI)
- Product code: SSC-154734
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 | Hong Kong | Inquiry |
477905-43-4 / 4-(trifluoromethyl)cyclohexane-1-carbonyl chloride
Basic Information
CAS
477905-43-4
Multi CAS
No
Molecular Formula
C8H10CLF3O
Molecular Weight
214.610000
Exact Mass
214.037227
InChI
InChI=1S/C8H10ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h5-6H,1-4H2
InChIKey
WYAIOGXLSXKNGX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
42.36
TPSA
17.07
LogP / Solubility
WLOGP
3.12
MLOGP
2.75
XLogP3
3.3
Consensus LogP
3.06
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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