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CAS 674-53-3 4,4,4-TRIFLUOROBUT-2-EN-1-OL molecular structure lightbox
CAS RN: 674-53-3

4,4,4-TRIFLUOROBUT-2-EN-1-OL

  • Product code: SSC-177098
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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: ≥97%
  • 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 674-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

674-53-3 / 4,4,4-trifluorobut-2-en-1-ol

Standard CAS: 674-53-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
674-53-3
Multi CAS
Yes
Molecular Formula
C4F3H5O
Molecular Weight
126.080000
Exact Mass
126.029249
InChI
InChI=1S/C4H5F3O/c5-4(6,7)2-1-3-8/h1-2,8H,3H2
InChIKey
UUTWQLLIVDODPQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.28
TPSA
20.23

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
0.9
Consensus LogP
0.99
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-2.71

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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