CAS RN: 57631-04-6
2-(2,2,2-Trifluoro-ethyl)-phenylamine
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.20260630 | 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS57631-04-6
- Purity/Analytical Methods: >99.0%
57631-04-6 / 2-(2,2,2-trifluoroethyl)aniline
Basic Information
CAS
57631-04-6
Multi CAS
No
Molecular Formula
C8F3H8N
Molecular Weight
175.150000
Exact Mass
175.060884
InChI
InChI=1S/C8H8F3N/c9-8(10,11)5-6-3-1-2-4-7(6)12/h1-4H,5,12H2
InChIKey
OESMBUMMTXSJRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.61
TPSA
26.02
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 57637-97-5
- Product Code: starshine_CAS57637-97-5
- Purity/Analytical method: >99.0%
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