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CAS 78185-92-9 4,4,4,4′,4′,4′-Hexafluorovaline,ethylester molecular structure lightbox
CAS RN: 78185-92-9

4,4,4,4′,4′,4′-Hexafluorovaline,ethylester

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250424 100mg In stock Shanghai Inquiry
Batchno.20260116 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20260524 1g In stock Shanghai Inquiry
Batchno.20260219 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS78185-92-9
  • Purity/Analytical Methods: >99.0%
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78185-92-9 / ethyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

Standard CAS: 78185-92-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78185-92-9
Multi CAS
Yes
Molecular Formula
C7F6H9NO2
Molecular Weight
253.140000
Exact Mass
253.053748
InChI
InChI=1S/C7H9F6NO2/c1-2-16-5(15)3(14)4(6(8,9)10)7(11,12)13/h3-4H,2,14H2,1H3
InChIKey
PGOSQXOLEQZPBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.21
TPSA
52.32

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
2.1
Consensus LogP
1.72
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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