CAS RN: 392-41-6
METHYL TRIFLUOROACRYLATE
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS392-41-6
- Purity/Analytical Methods: >99.0%
392-41-6 / methyl 2,3,3-trifluoroprop-2-enoate
Basic Information
CAS
392-41-6
Multi CAS
No
Molecular Formula
C4F3H3O2
Molecular Weight
140.060000
Exact Mass
140.008514
InChI
InChI=1S/C4H3F3O2/c1-9-4(8)2(5)3(6)7/h1H3
InChIKey
LOYYAPWQNHOYQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
22.37
TPSA
26.3
LogP / Solubility
WLOGP
1.24
MLOGP
1.08
XLogP3
1.1
Consensus LogP
1.14
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-2.7
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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