CAS RN: 1214385-32-6
Benzonitrile, 2-methyl-6-(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.20260411 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1214385-32-6
- Purity/Analytical Methods: >99.0%
1214385-32-6 / 2-methyl-6-(trifluoromethyl)benzonitrile
Basic Information
CAS
1214385-32-6
Multi CAS
No
Molecular Formula
C9H6F3N
Molecular Weight
185.150000
Exact Mass
185.045234
SMILES
CC1=C(C(=CC=C1)C(F)(F)F)C#N
InChI
InChI=1S/C9H6F3N/c1-6-3-2-4-8(7(6)5-13)9(10,11)12/h2-4H,1H3
InChIKey
YIGZMLMYHLITNR-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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