CAS RN: 2490705-16-1
1-(2-CHLOROPHENYL)-2,2,2-TRIFLUOROETHANAMINE HCl
- Product code: SSC-120189
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 | Shenzhen | Inquiry |
2490705-16-1 / 1-(2-chlorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
Basic Information
CAS
2490705-16-1
Multi CAS
No
Molecular Formula
C8H8Cl2F3N
Molecular Weight
246.050000
Exact Mass
244.998589
SMILES
C1=CC=C(C(=C1)C(C(F)(F)F)N)Cl.Cl
InChI
InChI=1S/C8H7ClF3N.ClH/c9-6-4-2-1-3-5(6)7(13)8(10,11)12;/h1-4,7H,13H2;1H
InChIKey
AKWSNJCOFZXRPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.68
TPSA
26.02
LogP / Solubility
WLOGP
3.32
MLOGP
2.93
XLogP3
3.32
Consensus LogP
3.19
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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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