CAS RN: 205756-35-0
Ethanone, 1-(2-amino-5-methylphenyl)-2,2,2-trifluoro- (9CI)
- Product code: SSC-096925
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 |
205756-35-0 / 1-(2-amino-5-methylphenyl)-2,2,2-trifluoroethanone
Basic Information
CAS
205756-35-0
Multi CAS
No
Molecular Formula
C9H8F3NO
Molecular Weight
203.160000
Exact Mass
203.055798
SMILES
CC1=CC(=C(C=C1)N)C(=O)C(F)(F)F
InChI
InChI=1S/C9H8F3NO/c1-5-2-3-7(13)6(4-5)8(14)9(10,11)12/h2-4H,13H2,1H3
InChIKey
ATASQYGAUFQEEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.98
TPSA
43.09
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
3
Consensus LogP
2.45
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 20580-47-6
- Product Code: SSC-096937
