CAS RN: 916678-14-3
2,2-Difluoroethylethylcarbonate
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS916678-14-3
- Purity/Analytical Methods: >99.0%
916678-14-3 / 2,2-difluoroethyl ethyl carbonate
Basic Information
CAS
916678-14-3
Multi CAS
No
Molecular Formula
C5F2H8O3
Molecular Weight
154.110000
Exact Mass
154.044150
InChI
InChI=1S/C5H8F2O3/c1-2-9-5(8)10-3-4(6)7/h4H,2-3H2,1H3
InChIKey
WXVCMUWGHFXASO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
28.98
TPSA
35.53
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
1.7
Consensus LogP
1.46
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately 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)
-2.65
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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