![CAS 744227-38-1 2-CHLORO-N-METHYL-N-(2-OXO-2-[[2-(TRIFLUOROMETHYL)PHENYL]AMINO]ETHYL)ACETAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3372432.gif)
CAS RN: 744227-38-1
2-CHLORO-N-METHYL-N-(2-OXO-2-[[2-(TRIFLUOROMETHYL)PHENYL]AMINO]ETHYL)ACETAMIDE
- Product code: SSC-183894
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 |
744227-38-1 / 2-[(2-chloroacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
Basic Information
CAS
744227-38-1
Multi CAS
No
Molecular Formula
C12H12CLF3N2O2
Molecular Weight
308.680000
Exact Mass
308.053940
InChI
InChI=1S/C12H12ClF3N2O2/c1-18(11(20)6-13)7-10(19)17-9-5-3-2-4-8(9)12(14,15)16/h2-5H,6-7H2,1H3,(H,17,19)
InChIKey
QOZAAOJVMDJPTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.43
TPSA
49.41
LogP / Solubility
WLOGP
2.34
MLOGP
2.07
XLogP3
1.3
Consensus LogP
1.9
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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