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: 5g, 1g, 10g, 25g, 100g
- Available purity: ≥97%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 5g | ≥97% | 5 In Stock | Hong Kong | Inquiry |
| 1g | ≥97% | 4 In Stock | Shenzhen | Inquiry |
| 10g | ≥97% | 4 In Stock | Shanghai | Inquiry |
| 25g | ≥97% | 3 In Stock | Shanghai | Inquiry |
| 100g | ≥97% | 1 In Stock | Hong Kong | Inquiry |
261952-06-1 / 4-methyl-3-(trifluoromethyl)benzonitrile
Basic Information
CAS
261952-06-1
Multi CAS
No
Molecular Formula
C9H6F3N
Molecular Weight
185.150000
Exact Mass
185.045234
SMILES
CC1=C(C=C(C=C1)C#N)C(F)(F)F
InChI
InChI=1S/C9H6F3N/c1-6-2-3-7(5-13)4-8(6)9(10,11)12/h2-4H,1H3
InChIKey
YWAGJCPTOFPGIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
Molar refractivity
40.9
TPSA
23.79
LogP / Solubility
WLOGP
2.89
MLOGP
2.54
XLogP3
2.9
Consensus LogP
2.78
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
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4-Methyl-3-(trifluoromethyl)benzoyl chloride
- CAS RN: 261952-11-8
- Product Code: SSC-123337
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