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CAS 78762-71-7 2-Butenoic acid, 4,4,4-trifluoro-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 78762-71-7

2-Butenoic acid, 4,4,4-trifluoro-, 1,1-dimethylethyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-188095
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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 78762-71-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

78762-71-7 / tert-butyl (E)-4,4,4-trifluorobut-2-enoate

Standard CAS: 78762-71-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78762-71-7
Multi CAS
Yes
Molecular Formula
C8F3H11O2
Molecular Weight
196.170000
Exact Mass
196.071114
InChI
InChI=1S/C8H11F3O2/c1-7(2,3)13-6(12)4-5-8(9,10)11/h4-5H,1-3H3/b5-4+
InChIKey
AMBVAEUIRPBJOA-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.04
TPSA
26.3

LogP / Solubility

WLOGP
2.45
MLOGP
2.15
XLogP3
2.4
Consensus LogP
2.33
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.18

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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