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: 10g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 10g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
261952-04-9 / 3-methyl-5-(trifluoromethyl)benzonitrile
Basic Information
CAS
261952-04-9
Multi CAS
No
Molecular Formula
C9H6F3N
Molecular Weight
185.150000
Exact Mass
185.045234
SMILES
CC1=CC(=CC(=C1)C(F)(F)F)C#N
InChI
InChI=1S/C9H6F3N/c1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-4H,1H3
InChIKey
CSJHJNBBWUGJFY-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
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4-Methyl-3-(trifluoromethyl)benzoyl chloride
- CAS RN: 261952-11-8
- Product Code: SSC-123337
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