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CAS 4544-43-8 ETHYL TRIFLUOROACETYLBROMOACETATE molecular structure lightbox
CAS RN: 4544-43-8

ETHYL TRIFLUOROACETYLBROMOACETATE

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260328 100mg In stock Shanghai Inquiry
Batchno.20250721 10g In stock Shanghai Inquiry
Batchno.20250921 1g In stock Shanghai Inquiry
Batchno.20250124 250mg In stock Shanghai Inquiry
Batchno.20250909 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS4544-43-8
  • Purity/Analytical Methods: >99.0%
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4544-43-8 / ethyl 2-bromo-4,4,4-trifluoro-3-oxobutanoate

Standard CAS: 4544-43-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4544-43-8
Multi CAS
No
Molecular Formula
BC6H6O3Rf3
Molecular Weight
263.010000
Exact Mass
261.945240
InChI
InChI=1S/C6H6BrF3O3/c1-2-13-5(12)3(7)4(11)6(8,9)10/h3H,2H2,1H3
InChIKey
ZJTZICBXLSNOHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
40.41
TPSA
43.37

LogP / Solubility

WLOGP
1.44
MLOGP
1.28
XLogP3
2.3
Consensus LogP
1.67
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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