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CAS 69231-87-4 1,1′-Biphenyl, 4-bromo-4′-(trifluoromethyl)- molecular structure lightbox
CAS RN: 69231-87-4

1,1′-Biphenyl, 4-bromo-4′-(trifluoromethyl)-

  • Product code: SSC-178865
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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: 5g
  • Available purity: ≥95%
  • 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 69231-87-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

69231-87-4 / 1-bromo-4-[4-(trifluoromethyl)phenyl]benzene

Standard CAS: 69231-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69231-87-4
Multi CAS
No
Molecular Formula
BC13H8Rf3
Molecular Weight
301.100000
Exact Mass
299.976150
InChI
InChI=1S/C13H8BrF3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17/h1-8H
InChIKey
KLTJNRREHHZLKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
64.58
TPSA
0.0000

LogP / Solubility

WLOGP
5.13
MLOGP
4.53
XLogP3
5.9
Consensus LogP
5.19
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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