CAS RN: 1482416-52-3
1-Bromo-1,1,2,2,4,5,5,7,8,8,10,11,11,13,14,14,16,16,17,17,17-henicosafluoro-4,7,10,13-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaheptadecane
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250721 | 200mg | In stock | Shanghai | Inquiry |
- Product code: ICTB4167
- Purity/Analytical Methods: >94.0%(GC)
1482416-52-3 / 2-[2-[2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxypropane
Basic Information
CAS
1482416-52-3
Multi CAS
No
Molecular Formula
C16BrF33O5
Molecular Weight
979.020000
Exact Mass
977.840220
SMILES
C(C(OC(C(OC(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)Br)(F)F)F)(F)F)F)(F)F)F
InChI
InChI=1S/C16BrF33O5/c17-5(22,23)15(47,48)54-3(20,8(30,31)32)13(43,44)52-1(18,6(24,25)26)11(39,40)51-2(19,7(27,28)29)12(41,42)53-4(21,9(33,34)35)14(45,46)55-16(49,50)10(36,37)38
InChIKey
VAXWUAHPDZRLAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Fraction Csp3
1
Rotatable bonds
15
H-bond acceptors
5
Molar refractivity
94.61
TPSA
46.15
LogP / Solubility
WLOGP
11.09
MLOGP
9.85
XLogP3
12.5
Consensus LogP
11.15
Log S (ESOL)
-11.91
Class (ESOL)
Insoluble
Log S (Ali)
-15.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.82
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
