CAS RN: 84499-78-5
Benzenemethanamine,a-methyl-4-(trifluoromethyl)-, hydrochloride,(S)-
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.20250319 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS84499-78-5
- Purity/Analytical Methods: >99.0%
84499-78-5 / (1S)-1-[4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
Basic Information
CAS
84499-78-5
Multi CAS
Yes
Molecular Formula
C9H11CLF3N
Molecular Weight
225.640000
Exact Mass
225.053212
InChI
InChI=1S/C9H10F3N.ClH/c1-6(13)7-2-4-8(5-3-7)9(10,11)12;/h2-6H,13H2,1H3;1H/t6-;/m0./s1
InChIKey
JVLWNYKROJNLAS-RGMNGODLSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.29
TPSA
26.02
LogP / Solubility
WLOGP
3.15
MLOGP
2.77
XLogP3
3.15
Consensus LogP
3.02
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-1.86
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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