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CAS 57946-61-9 4-(2,2,2-TRIFLUOROETHOXY)ANILINE molecular structure lightbox
CAS RN: 57946-61-9

4-(2,2,2-TRIFLUOROETHOXY)ANILINE

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260220 1g In stock Inquiry
Batchno.20250107 250mg In stock Inquiry
Batchno.20250520 5g Out of stock Inquiry
  • Product code: starshine_CAS57946-61-9
  • Purity/Analytical Methods: >99.0%
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57946-61-9 / 4-(2,2,2-trifluoroethoxy)aniline

Standard CAS: 57946-61-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57946-61-9
Multi CAS
Yes
Molecular Formula
C8F3H8NO
Molecular Weight
191.150000
Exact Mass
191.055798
InChI
InChI=1S/C8H8F3NO/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4H,5,12H2
InChIKey
OXFDNUZWKFKMSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.4
TPSA
35.25

LogP / Solubility

WLOGP
2.21
MLOGP
1.94
XLogP3
2
Consensus LogP
2.05
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.32

Drug-likeness / Medicinal Chemistry

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

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