CAS RN: 2096339-47-6
3-Butoxy-4-fluoro-5-(trifluoromethyl)phenylboronic acid
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.20250102 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2096339-47-6
- Purity/Analytical Methods: >99.0%
2096339-47-6 / [3-butoxy-4-fluoro-5-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
2096339-47-6
Multi CAS
No
Molecular Formula
C11H13BF4O3
Molecular Weight
280.030000
Exact Mass
280.089387
SMILES
B(C1=CC(=C(C(=C1)OCCCC)F)C(F)(F)F)(O)O
InChI
InChI=1S/C11H13BF4O3/c1-2-3-4-19-9-6-7(12(17)18)5-8(10(9)13)11(14,15)16/h5-6,17-18H,2-4H2,1H3
InChIKey
LAVWNAWXHBDFEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.63
TPSA
49.69
LogP / Solubility
WLOGP
1.7
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 2096339-82-9 Boronic acid, B-[4-(1-piperidinylsulfonyl)-2-(trifluoromethyl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2096339-82-9.png)
