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CAS 406-10-0 ethyl 4,4,4-trifluorobut-2-enoate molecular structure lightbox
CAS RN: 406-10-0

ethyl 4,4,4-trifluorobut-2-enoate

  • Product code: SSC-148863
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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 406-10-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

406-10-0 / ethyl 4,4,4-trifluorobut-2-enoate

Standard CAS: 406-10-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
406-10-0
Multi CAS
Yes
Molecular Formula
C6F3H7O2
Molecular Weight
168.110000
Exact Mass
168.039814
InChI
InChI=1S/C6H7F3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3
InChIKey
ZKRJCMKLCDWROR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
31.83
TPSA
26.3

LogP / Solubility

WLOGP
1.67
MLOGP
1.46
XLogP3
1.8
Consensus LogP
1.64
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-2.56

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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