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CAS 79392-43-1 2,2,2-Trifluoroacetic acid octadecyl ester molecular structure lightbox
CAS RN: 79392-43-1

2,2,2-Trifluoroacetic acid octadecyl ester

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250903 100mg In stock Shanghai Inquiry
Batchno.20250621 10g In stock Shanghai Inquiry
Batchno.20260626 1g In stock Shanghai Inquiry
Batchno.20260619 250mg In stock Shanghai Inquiry
Batchno.20260628 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS79392-43-1
  • Purity/Analytical Methods: >99.0%
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79392-43-1 / octadecyl 2,2,2-trifluoroacetate

Standard CAS: 79392-43-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79392-43-1
Multi CAS
No
Molecular Formula
C20F3H37O2
Molecular Weight
366.500000
Exact Mass
366.274565
InChI
InChI=1S/C20H37F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19(24)20(21,22)23/h2-18H2,1H3
InChIKey
YZVKTRPQHJKFOD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.95
Rotatable bonds
17
H-bond acceptors
2
Molar refractivity
96.56
TPSA
26.3

LogP / Solubility

WLOGP
7.35
MLOGP
6.49
XLogP3
9.9
Consensus LogP
7.91
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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