CAS RN: 590-76-1
4,4,4-trifluorocrotonamide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250526 | 1g / 5g | Out of stock | 30 business days | Inquiry |
- Product code: LINT904812
590-76-1 / (E)-4,4,4-trifluorobut-2-enamide
Basic Information
CAS
590-76-1
Multi CAS
No
Molecular Formula
C4F3H4NO
Molecular Weight
139.080000
Exact Mass
139.024498
InChI
InChI=1S/C4H4F3NO/c5-4(6,7)2-1-3(8)9/h1-2H,(H2,8,9)/b2-1+
InChIKey
UUJWVXVMQOGZID-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
24.39
TPSA
43.09
LogP / Solubility
WLOGP
0.59
MLOGP
0.51
XLogP3
0.5
Consensus LogP
0.53
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
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)
-3.15
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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