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CAS 18925-64-9 Ethyl hexafluoroisopropyl carbonate molecular structure lightbox
CAS RN: 18925-64-9

Ethyl hexafluoroisopropyl carbonate

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  • Product code: starshine_CAS18925-64-9
  • Purity/Analytical Methods: >99.0%
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18925-64-9 / ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate

Standard CAS: 18925-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18925-64-9
Multi CAS
No
Molecular Formula
C6H6F6O3
Molecular Weight
240.100000
Exact Mass
240.022113
SMILES
CCOC(=O)OC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C6H6F6O3/c1-2-14-4(13)15-3(5(7,8)9)6(10,11)12/h3H,2H2,1H3
InChIKey
ZBHVIDDPAXNYNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
34
TPSA
35.53

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
3.2
Consensus LogP
2.73
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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