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CAS 351002-89-6 Ethanone, 1-(2-aminophenyl)-2,2,2-trifluoro- (9CI) molecular structure lightbox
CAS RN: 351002-89-6

Ethanone, 1-(2-aminophenyl)-2,2,2-trifluoro- (9CI)

  • Product code: SSC-141856
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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 351002-89-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

351002-89-6 / 1-(2-aminophenyl)-2,2,2-trifluoroethanone

Standard CAS: 351002-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
351002-89-6
Multi CAS
No
Molecular Formula
C8F3H6NO
Molecular Weight
189.130000
Exact Mass
189.040148
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h1-4H,12H2
InChIKey
ZJPHDPZUAINCNU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.24
TPSA
43.09

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2.7
Consensus LogP
2.16
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately 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)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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