![CAS 2359690-82-5 Benzeneethanol, 3-[(1R)-1-aminoethyl]-β,β,2-trifluoro-α,α-dimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2359690-82-5.gif)
CAS RN: 2359690-82-5
Benzeneethanol, 3-[(1R)-1-aminoethyl]-β,β,2-trifluoro-α,α-dimethyl-
- Product code: SSC-114824
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2359690-82-5 / 1-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
Basic Information
CAS
2359690-82-5
Multi CAS
No
Molecular Formula
C12H16F3NO
Molecular Weight
247.260000
Exact Mass
247.118399
SMILES
C[C@H](C1=C(C(=CC=C1)C(C(C)(C)O)(F)F)F)N
InChI
InChI=1S/C12H16F3NO/c1-7(16)8-5-4-6-9(10(8)13)12(14,15)11(2,3)17/h4-7,17H,16H2,1-3H3/t7-/m1/s1
InChIKey
BYHIODNPEYCJTJ-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.19
TPSA
46.25
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
1.7
Consensus LogP
2.27
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-2.31
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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