CAS RN: 1765-92-0
1H,1H-HEPTAFLUOROBUTYL EPOXIDE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1765-92-0
- Purity/Analytical Methods: >99.0%
1765-92-0 / 2-(2,2,3,3,4,4,4-heptafluorobutyl)oxirane
Basic Information
CAS
1765-92-0
Multi CAS
No
Molecular Formula
C6H5F7O
Molecular Weight
226.090000
Exact Mass
226.022862
SMILES
C1C(O1)CC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C6H5F7O/c7-4(8,1-3-2-14-3)5(9,10)6(11,12)13/h3H,1-2H2
InChIKey
YXNWXQYDINSHJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
30.31
TPSA
12.53
LogP / Solubility
WLOGP
2.61
MLOGP
2.3
XLogP3
2.7
Consensus LogP
2.54
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (97.4%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
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- Purity/Analytical method: >99.0%
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