CAS RN: 681035-94-9
Benzene, 2-methoxy-1-methyl-4-(trifluoromethyl)- (9CI)
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.20251215 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS681035-94-9
- Purity/Analytical Methods: >99.0%
681035-94-9 / 2-methoxy-1-methyl-4-(trifluoromethyl)benzene
Basic Information
CAS
681035-94-9
Multi CAS
No
Molecular Formula
C9F3H9O
Molecular Weight
190.160000
Exact Mass
190.060549
InChI
InChI=1S/C9H9F3O/c1-6-3-4-7(9(10,11)12)5-8(6)13-2/h3-5H,1-2H3
InChIKey
WHKKNAFVYPYSSU-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
1
Molar refractivity
42.73
TPSA
9.23
LogP / Solubility
WLOGP
3.02
MLOGP
2.66
XLogP3
3.1
Consensus LogP
2.93
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-1.73
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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