![CAS 349-81-5 2-{[3-(trifluoromethyl)phenyl]amino}acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/349-81-5.gif)
CAS RN: 349-81-5
2-{[3-(trifluoromethyl)phenyl]amino}acetic 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.20260622 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS349-81-5
- Purity/Analytical Methods: >99.0%
349-81-5 / 2-[3-(trifluoromethyl)anilino]acetic acid
Basic Information
CAS
349-81-5
Multi CAS
Yes
Molecular Formula
C9F3H8NO2
Molecular Weight
219.160000
Exact Mass
219.050713
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)6-2-1-3-7(4-6)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKey
JUXDXJXSMIGCPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.57
TPSA
49.33
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2.4
Consensus LogP
2.18
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
