CAS RN: 601487-88-1
Acetamide, N-(5-ethyl-2,3-dihydro-1H-inden-2-yl)-2,2,2-trifluoro-
- Product code: SSC-168715
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 | Shanghai | Inquiry |
601487-88-1 / N-(5-ethyl-2,3-dihydro-1H-inden-2-yl)-2,2,2-trifluoroacetamide
Basic Information
CAS
601487-88-1
Multi CAS
No
Molecular Formula
C13F3H14NO
Molecular Weight
257.250000
Exact Mass
257.102749
InChI
InChI=1S/C13H14F3NO/c1-2-8-3-4-9-6-11(7-10(9)5-8)17-12(18)13(14,15)16/h3-5,11H,2,6-7H2,1H3,(H,17,18)
InChIKey
JUKKOFDOKRVDKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.21
TPSA
29.1
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
3.5
Consensus LogP
2.67
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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