CAS RN: 359-41-1

1,1,1-Trifluoro-2,3-epoxypropane

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9 package records9 with current stock2 grade groups
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  • Product code: starshine_CAS359-41-1
  • Purity/Analytical Methods: >99.0%
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359-41-1 / 2-(trifluoromethyl)oxirane

Standard CAS: 359-41-1 Multi CAS: Yes

Basic Information

CAS
359-41-1
Multi CAS
Yes
Molecular Formula
C3F3H3O
Molecular Weight
112.050000
Exact Mass
112.013599
InChI
InChI=1S/C3H3F3O/c4-3(5,6)2-1-7-2/h2H,1H2
InChIKey
AQZRARFZZMGLHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
1
Molar refractivity
15.8
TPSA
12.53

LogP / Solubility

WLOGP
0.95
MLOGP
0.82
XLogP3
1
Consensus LogP
0.92
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.16
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)
-2.73

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
2

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