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CAS 398-36-7 4-(TRIFLUOROMETHYL)-BIPHENYL molecular structure lightbox
CAS RN: 398-36-7

4-(TRIFLUOROMETHYL)-BIPHENYL

  • Product code: SSC-147545
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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 398-36-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

398-36-7 / 1-phenyl-4-(trifluoromethyl)benzene

Standard CAS: 398-36-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
398-36-7
Multi CAS
Yes
Molecular Formula
C13F3H9
Molecular Weight
222.200000
Exact Mass
222.065635
InChI
InChI=1S/C13H9F3/c14-13(15,16)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKey
OUMKBAHMPRLISR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.88
TPSA
0.0000

LogP / Solubility

WLOGP
4.37
MLOGP
3.85
XLogP3
5.1
Consensus LogP
4.44
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.97

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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