CAS RN: 82258-76-2
Benzene, 1-(3-chloropropyl)-3-(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.20260329 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS82258-76-2
- Purity/Analytical Methods: >99.0%
82258-76-2 / 1-(3-chloropropyl)-3-(trifluoromethyl)benzene
Basic Information
CAS
82258-76-2
Multi CAS
No
Molecular Formula
C10H10CLF3
Molecular Weight
222.630000
Exact Mass
222.042313
InChI
InChI=1S/C10H10ClF3/c11-6-2-4-8-3-1-5-9(7-8)10(12,13)14/h1,3,5,7H,2,4,6H2
InChIKey
ZEDVMJISOHNIAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
50.49
TPSA
0.0000
LogP / Solubility
WLOGP
3.88
MLOGP
3.41
XLogP3
4
Consensus LogP
3.76
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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)
-1.33
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 82266-85-1 (6aR,7R,9aR)-11-((3S,5R)-3,5-dihydroxy-2-Methylcyclohex-1-en-1-yl)-6a-Methyl-7-((R)-6-Methylheptan-2-yl)-2-phenyl-4a,5,6,6a,7,8,9,9a-octahydrocyclopenta[f][1,2,4]triazolo[1,2-a]cinnoline-1,3(2H,11H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/82266-85-1.gif)
