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CAS 154598-53-5 1-(2-AMINO-5-CHLOROPHENYL)-2,2,2-TRIFLUOROETHANONE molecular structure lightbox
CAS RN: 154598-53-5

1-(2-AMINO-5-CHLOROPHENYL)-2,2,2-TRIFLUOROETHANONE

Product Availability

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5 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250805 100mg Out of stock Inquiry
Batchno.20251124 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20250216 1g Out of stock Inquiry
Batchno.20251225 250mg Out of stock Inquiry
Batchno.20260102 5g Out of stock Inquiry
  • Product code: SSC-063925
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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: 1g
  • Available purity: ≥95%
  • 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 154598-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

154598-53-5 / 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone

Standard CAS: 154598-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154598-53-5
Multi CAS
No
Molecular Formula
C8H5ClF3NO
Molecular Weight
223.580000
Exact Mass
223.001176
SMILES
C1=CC(=C(C=C1Cl)C(=O)C(F)(F)F)N
InChI
InChI=1S/C8H5ClF3NO/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12/h1-3H,13H2
InChIKey
NOKSRMDODJGCPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.25
TPSA
43.09

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
3.2
Consensus LogP
2.74
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.19

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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