CAS RN: 234450-33-0
3-(TRIFLUOROMETHYLTHIO)BENZYLAMINE, 97
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-113247
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 |
234450-33-0 / [3-(trifluoromethylsulfanyl)phenyl]methanamine
Basic Information
CAS
234450-33-0
Multi CAS
No
Molecular Formula
C8H8F3NS
Molecular Weight
207.220000
Exact Mass
207.032955
SMILES
C1=CC(=CC(=C1)SC(F)(F)F)CN
InChI
InChI=1S/C8H8F3NS/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H,5,12H2
InChIKey
YPPYNSNXKGEPFF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.25
TPSA
26.02
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
2.5
Consensus LogP
2.56
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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
1.5
Customers Also Viewed
-
![CAS 234452-57-4 (1-{[(benzyloxy)carbonyl]amino}-3-phenylpropyl)phosphinic acid molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
(1-{[(benzyloxy)carbonyl]amino}-3-phenylpropyl)phosphinic acid
- CAS RN: 234452-57-4
- Product Code: SSC-113248
-
-
-
-
irisolidone
- CAS RN: 2345-17-7
- Product Code: starshine_CAS2345-17-7
- Purity/Analytical method: >99.0%
-
![CAS 234452-57-4 (1-{[(benzyloxy)carbonyl]amino}-3-phenylpropyl)phosphinic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/234452-57-4.gif)
