CAS RN: 80245-26-7
4-Fluoro-2-methylbenzotrifluoride
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.20250422 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS80245-26-7
- Purity/Analytical Methods: >99.0%
80245-26-7 / 4-fluoro-2-methyl-1-(trifluoromethyl)benzene
Basic Information
CAS
80245-26-7
Multi CAS
Yes
Molecular Formula
C8F4H6
Molecular Weight
178.130000
Exact Mass
178.040563
InChI
InChI=1S/C8H6F4/c1-5-4-6(9)2-3-7(5)8(10,11)12/h2-4H,1H3
InChIKey
XBUKSKTZQURUDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
4
Molar refractivity
36.14
TPSA
0.0000
LogP / Solubility
WLOGP
3.15
MLOGP
2.77
XLogP3
3.3
Consensus LogP
3.07
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-1.57
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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