CAS RN: 1261683-90-2
2-Methyl-6-trifluoromethylbenzyl bromide
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.20250710 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1261683-90-2
- Purity/Analytical Methods: >99.0%
1261683-90-2 / 2-(bromomethyl)-1-methyl-3-(trifluoromethyl)benzene
Basic Information
CAS
1261683-90-2
Multi CAS
No
Molecular Formula
C9H8BrF3
Molecular Weight
253.060000
Exact Mass
251.976150
SMILES
CC1=C(C(=CC=C1)C(F)(F)F)CBr
InChI
InChI=1S/C9H8BrF3/c1-6-3-2-4-8(7(6)5-10)9(11,12)13/h2-4H,5H2,1H3
InChIKey
NAGHWPKWNMHIOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.81
TPSA
0.0000
LogP / Solubility
WLOGP
3.91
MLOGP
3.45
XLogP3
3.7
Consensus LogP
3.69
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 1261685-10-2
- Product Code: starshine_CAS1261685-10-2
- Purity/Analytical method: >99.0%
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