![CAS 168833-79-2 2-Methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/168833-79-2.gif)
CAS RN: 168833-79-2
2-Methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
- Product code: SSC-073556
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
168833-79-2 / 2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
Basic Information
CAS
168833-79-2
Multi CAS
No
Molecular Formula
C11H11F3O2
Molecular Weight
232.200000
Exact Mass
232.071114
SMILES
CC(CC1=CC(=CC=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H11F3O2/c1-7(10(15)16)5-8-3-2-4-9(6-8)11(12,13)14/h2-4,6-7H,5H2,1H3,(H,15,16)
InChIKey
UVYGEBYOPXXJMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.95
TPSA
37.3
LogP / Solubility
WLOGP
2.97
MLOGP
2.62
XLogP3
3.1
Consensus LogP
2.9
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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