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CAS 131395-29-4 N1-[2-bromo-4-(trifluoromethoxy)phenyl]Acetamide molecular structure lightbox
CAS RN: 131395-29-4

N1-[2-bromo-4-(trifluoromethoxy)phenyl]Acetamide

  • Product code: SSC-038241
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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: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 131395-29-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

131395-29-4 / N-[2-bromo-4-(trifluoromethoxy)phenyl]acetamide

Standard CAS: 131395-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131395-29-4
Multi CAS
No
Molecular Formula
C9H7BrF3NO2
Molecular Weight
298.060000
Exact Mass
296.961230
SMILES
CC(=O)NC1=C(C=C(C=C1)OC(F)(F)F)Br
InChI
InChI=1S/C9H7BrF3NO2/c1-5(15)14-8-3-2-6(4-7(8)10)16-9(11,12)13/h2-4H,1H3,(H,14,15)
InChIKey
ZTFDDTDGNZYFAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.13
TPSA
38.33

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
3.2
Consensus LogP
3.14
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly 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)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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