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CAS 154065-33-5 4-Bromo-2-iodophenyl trifluoromethyl ether, 4-Bromo-2-iodo-alpha,alpha,alpha-trifluoroanisole molecular structure lightbox
CAS RN: 154065-33-5

4-Bromo-2-iodophenyl trifluoromethyl ether, 4-Bromo-2-iodo-alpha,alpha,alpha-trifluoroanisole

  • Product code: SSC-063457
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 154065-33-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

154065-33-5 / 4-bromo-2-iodo-1-(trifluoromethoxy)benzene

Standard CAS: 154065-33-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154065-33-5
Multi CAS
No
Molecular Formula
C7H3BrF3IO
Molecular Weight
366.900000
Exact Mass
365.836410
SMILES
C1=CC(=C(C=C1Br)I)OC(F)(F)F
InChI
InChI=1S/C7H3BrF3IO/c8-4-1-2-6(5(12)3-4)13-7(9,10)11/h1-3H
InChIKey
LKNNUQZUTTXEKA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
53.54
TPSA
9.23

LogP / Solubility

WLOGP
3.95
MLOGP
3.5
XLogP3
4.4
Consensus LogP
3.95
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble

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)
-2.15

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
1.5

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