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CAS 97168-13-3 1,1,2-TRIFLUOROBUT-1-EN-4-OL molecular structure lightbox
CAS RN: 97168-13-3

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

  • Product code: SSC-212220
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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: ≥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 97168-13-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

97168-13-3 / 3,4,4-trifluorobut-3-en-1-ol

Standard CAS: 97168-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
97168-13-3
Multi CAS
No
Molecular Formula
C4F3H5O
Molecular Weight
126.080000
Exact Mass
126.029249
InChI
InChI=1S/C4H5F3O/c5-3(1-2-8)4(6)7/h8H,1-2H2
InChIKey
PCYKQGRAPGQQCB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.05
TPSA
20.23

LogP / Solubility

WLOGP
1.45
MLOGP
1.26
XLogP3
0.6
Consensus LogP
1.1
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
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)
-2.46

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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