CAS RN: 111158-92-0
4-VINYLBENZYL HEXAFLUOROISOPROPYL ETHER
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260102 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS111158-92-0
- Purity/Analytical Methods: >99.0%
111158-92-0 / 1-ethenyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)benzene
4-Vinylbenzyl hexafluoroisopropyl ether | 1-(((1,1,1,3,3,3-Hexafluoropropan-2-yl)oxy)methyl)-4-vinylbenzene | 1-ethenyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)benzene
Basic Information
CAS
111158-92-0
Multi CAS
Yes
Molecular Formula
C12H10F6O
Molecular Weight
284.200000
Exact Mass
284.063584
SMILES
C=CC1=CC=C(C=C1)COC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C12H10F6O/c1-2-8-3-5-9(6-4-8)7-19-10(11(13,14)15)12(16,17)18/h2-6,10H,1,7H2
InChIKey
BCHKYDBUHXYDGK-UHFFFAOYSA-N
Synonyms
4-Vinylbenzyl hexafluoroisopropyl ether
1-(((1,1,1,3,3,3-Hexafluoropropan-2-yl)oxy)methyl)-4-vinylbenzene
1-ethenyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)benzene
MFCD00080684
4-Vinylbenzyl 2H-perfluoroprop-2-yl ether
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
57.22
TPSA
9.23
LogP / Solubility
WLOGP
4.34
MLOGP
3.83
XLogP3
4.6
Consensus LogP
4.26
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37
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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