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CAS 40657-29-2 TRIFLUOROACETYLKETENEDIETHYLACETAL molecular structure lightbox
CAS RN: 40657-29-2

TRIFLUOROACETYLKETENEDIETHYLACETAL

  • Product code: SSC-148966
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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: 5g
  • 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 40657-29-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

40657-29-2 / 4,4-diethoxy-1,1,1-trifluorobut-3-en-2-one

Standard CAS: 40657-29-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40657-29-2
Multi CAS
No
Molecular Formula
C8F3H11O3
Molecular Weight
212.170000
Exact Mass
212.066029
InChI
InChI=1S/C8H11F3O3/c1-3-13-7(14-4-2)5-6(12)8(9,10)11/h5H,3-4H2,1-2H3
InChIKey
JWDYGCDCWBPJCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
42.4
TPSA
35.53

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
2.2
Consensus LogP
2.01
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.33
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)
-2.57

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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