CAS RN: 26771-69-7
2-Methoxy-1-(4′-trifluoromethyl)phenylethanone
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.20250325 | 10g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS26771-69-7
- Purity/Analytical Methods: >99.0%
26771-69-7 / 2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanone
Basic Information
CAS
26771-69-7
Multi CAS
No
Molecular Formula
C10H9F3O2
Molecular Weight
218.170000
Exact Mass
218.055464
SMILES
COCC(=O)C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C10H9F3O2/c1-15-6-9(14)7-2-4-8(5-3-7)10(11,12)13/h2-5H,6H2,1H3
InChIKey
WDXVCXWXZAMAKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
47.65
TPSA
26.3
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.4
Consensus LogP
2.39
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.25
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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