Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 10
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Shanghai | Inquiry |
| 1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | -- | 5 In Stock | Shanghai | Inquiry |
| 5g | >97% | 5 In Stock | Shanghai | Inquiry |
| 10g | -- | 5 In Stock | Shanghai | Inquiry |
| 10g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 25g | -- | 5 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 5 In Stock | Beijing | Inquiry |
| 100g | -- | 2 In Stock | Shanghai | Inquiry |
| 100g | >97% | 2 In Stock | Hong Kong | Inquiry |
67515-59-7 / 4-fluoro-3-(trifluoromethyl)benzonitrile
Basic Information
CAS
67515-59-7
Multi CAS
Yes
Molecular Formula
C8F4H3N
Molecular Weight
189.110000
Exact Mass
189.020162
InChI
InChI=1S/C8H3F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
InChIKey
CQZQCORFYSSCFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
36.12
TPSA
23.79
LogP / Solubility
WLOGP
2.72
MLOGP
2.39
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
