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CAS 128562-95-8 4-(TRIFLUOROMETHYL)-1H-INDOLE molecular structure lightbox
CAS RN: 128562-95-8

4-(TRIFLUOROMETHYL)-1H-INDOLE

  • Product code: SSC-035800
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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, 5g, 10g
  • Available purity: ≥98%
  • 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 128562-95-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry
5g ≥98% 0 Out of Stock Shenzhen Inquiry
10g ≥98% 0 Out of Stock Hong Kong Inquiry

128562-95-8 / 4-(trifluoromethyl)-1H-indole

Standard CAS: 128562-95-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128562-95-8
Multi CAS
No
Molecular Formula
C9H6F3N
Molecular Weight
185.150000
Exact Mass
185.045234
SMILES
C1=CC(=C2C=CNC2=C1)C(F)(F)F
InChI
InChI=1S/C9H6F3N/c10-9(11,12)7-2-1-3-8-6(7)4-5-13-8/h1-5,13H
InChIKey
YTVBZSLUNRYKID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.3
TPSA
15.79

LogP / Solubility

WLOGP
3.19
MLOGP
2.8
XLogP3
2.9
Consensus LogP
2.96
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59

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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