CAS RN: 698378-76-6
Benzeneacetic acid, α,α,2-trifluoro-, ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250220 | 10mg / 100mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS698378-76-6
- Purity/Analytical Methods: >99.0%
698378-76-6 / ethyl 2,2-difluoro-2-(2-fluorophenyl)acetate
Basic Information
CAS
698378-76-6
Multi CAS
No
Molecular Formula
C10F3H9O2
Molecular Weight
218.170000
Exact Mass
218.055464
InChI
InChI=1S/C10H9F3O2/c1-2-15-9(14)10(12,13)7-5-3-4-6-8(7)11/h3-6H,2H2,1H3
InChIKey
VTTGEZSPJKXKAF-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
46.93
TPSA
26.3
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.9
Consensus LogP
2.52
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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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