CAS RN: 407-43-2
2,2,2-TRIFLUOROETHYL DIMETHYLCARBAMATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS407-43-2
- Purity/Analytical Methods: >99.0%
407-43-2 / 2,2,2-trifluoroethyl N,N-dimethylcarbamate
Basic Information
CAS
407-43-2
Multi CAS
No
Molecular Formula
C5F3H8NO2
Molecular Weight
171.120000
Exact Mass
171.050713
InChI
InChI=1S/C5H8F3NO2/c1-9(2)4(10)11-3-5(6,7)8/h3H2,1-2H3
InChIKey
ZZDGUXZHFOUZSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
31.09
TPSA
29.54
LogP / Solubility
WLOGP
1.25
MLOGP
1.09
XLogP3
1.6
Consensus LogP
1.31
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS407-91-0
- Purity/Analytical method: >99.0%
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