CAS RN: 886500-03-4
2-METHOXY-5-TRIFLUOROMETHOXY-BENZONITRILE
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.20260628 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS886500-03-4
- Purity/Analytical Methods: >99.0%
886500-03-4 / 2-methoxy-5-(trifluoromethoxy)benzonitrile
Basic Information
CAS
886500-03-4
Multi CAS
No
Molecular Formula
C9F3H6NO2
Molecular Weight
217.140000
Exact Mass
217.035063
InChI
InChI=1S/C9H6F3NO2/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-4H,1H3
InChIKey
FJFWRXJVLWLALW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.39
TPSA
42.25
LogP / Solubility
WLOGP
2.47
MLOGP
2.17
XLogP3
2.8
Consensus LogP
2.48
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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