CAS RN: 654-76-2
2-METHOXY-5-NITROBENZOTRIFLUORIDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250611 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shandong | 5-7 business days | Inquiry |
- Product code: starshine_CAS654-76-2
- Purity/Analytical Methods: >99.0%
654-76-2 / 1-methoxy-4-nitro-2-(trifluoromethyl)benzene
Basic Information
CAS
654-76-2
Multi CAS
Yes
Molecular Formula
C8F3H6NO3
Molecular Weight
221.130000
Exact Mass
221.029978
InChI
InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(12(13)14)4-6(7)8(9,10)11/h2-4H,1H3
InChIKey
KGFADEJSZXEVMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.65
TPSA
52.37
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
2.6
Consensus LogP
2.51
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.21
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
