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, 10g, 5g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 3
- 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 | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 10g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 4 In Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
27126-93-8 / 3,5-bis(trifluoromethyl)benzonitrile
Basic Information
CAS
27126-93-8
Multi CAS
Yes
Molecular Formula
C9H3F6N
Molecular Weight
239.120000
Exact Mass
239.016968
InChI
InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
InChIKey
CZKHHAOIHXHOSR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
Molar refractivity
41.16
TPSA
23.79
LogP / Solubility
WLOGP
3.6
MLOGP
3.17
XLogP3
4
Consensus LogP
3.59
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly 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)
-1.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
