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CAS 161583-34-2 8-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane molecular structure lightbox
CAS RN: 161583-34-2

8-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260630 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS161583-34-2
  • Purity/Analytical Methods: >99.0%
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161583-34-2 / 8-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

Standard CAS: 161583-34-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161583-34-2
Multi CAS
No
Molecular Formula
C8H4BrF13
Molecular Weight
427.000000
Exact Mass
425.928880
SMILES
C(CBr)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H4BrF13/c9-2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2
InChIKey
AJIHCPVPJZKWAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
13
Molar refractivity
49.2
TPSA
0.0000

LogP / Solubility

WLOGP
5.51
MLOGP
4.88
XLogP3
5.8
Consensus LogP
5.4
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.73
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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