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CAS 400-52-2 T-BUTYL TRIFLUOROACETATE molecular structure lightbox
CAS RN: 400-52-2

T-BUTYL TRIFLUOROACETATE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250711 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-147845
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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 400-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

400-52-2 / tert-butyl 2,2,2-trifluoroacetate

Standard CAS: 400-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
400-52-2
Multi CAS
No
Molecular Formula
C6F3H9O2
Molecular Weight
170.130000
Exact Mass
170.055464
InChI
InChI=1S/C6H9F3O2/c1-5(2,3)11-4(10)6(7,8)9/h1-3H3
InChIKey
UQJLSMYQBOJUGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
31.9
TPSA
26.3

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
2.2
Consensus LogP
1.92
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-2.42

Drug-likeness / Medicinal Chemistry

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

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