CAS RN: 1391379-40-0
(1R)-2,2,2-TRIFLUORO-1-(3-METHYLPHENYL)ETHYLAMINE HYDROCHLORIDE
- Product code: SSC-049437
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 | Hong Kong | Inquiry |
1391379-40-0 / (1R)-2,2,2-trifluoro-1-(3-methylphenyl)ethanamine;hydrochloride
Basic Information
CAS
1391379-40-0
Multi CAS
No
Molecular Formula
C9H11ClF3N
Molecular Weight
225.640000
Exact Mass
225.053212
SMILES
CC1=CC(=CC=C1)[C@H](C(F)(F)F)N.Cl
InChI
InChI=1S/C9H10F3N/c1-6-3-2-4-7(5-6)8(13)9(10,11)12/h2-5,8H,13H2,1H3/t8-/m1/s1
InChIKey
NOGCTIFPDCHTMB-MRVPVSSYSA-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
51.41
TPSA
26.02
LogP / Solubility
WLOGP
2.98
MLOGP
2.62
XLogP3
2.98
Consensus LogP
2.86
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-1.98
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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