CAS RN: 1233506-35-8
Benzene, 1-ethynyl-2-fluoro-4-(trifluoroMethyl)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260509 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: SSC-027033
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 | Beijing | Inquiry |
1233506-35-8 / 1-ethynyl-2-fluoro-4-(trifluoromethyl)benzene
Basic Information
CAS
1233506-35-8
Multi CAS
No
Molecular Formula
C9H4F4
Molecular Weight
188.120000
Exact Mass
188.024913
SMILES
C#CC1=C(C=C(C=C1)C(F)(F)F)F
InChI
InChI=1S/C9H4F4/c1-2-6-3-4-7(5-8(6)10)9(11,12)13/h1,3-5H
InChIKey
ZRNWLVCODHSSTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
39.34
TPSA
0.0000
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
3.2
Consensus LogP
2.84
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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