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CAS 178685-14-8 4-Trifluoromethylphenethyliodide molecular structure lightbox
CAS RN: 178685-14-8

4-Trifluoromethylphenethyliodide

  • Product code: SSC-079518
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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: ≥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 178685-14-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

178685-14-8 / 1-(2-iodoethyl)-4-(trifluoromethyl)benzene

Standard CAS: 178685-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178685-14-8
Multi CAS
No
Molecular Formula
C9H8F3I
Molecular Weight
300.060000
Exact Mass
299.962280
SMILES
C1=CC(=CC=C1CCI)C(F)(F)F
InChI
InChI=1S/C9H8F3I/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5-6H2
InChIKey
SRZXEFNIPPUVHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.04
TPSA
0.0000

LogP / Solubility

WLOGP
3.68
MLOGP
3.25
XLogP3
4.4
Consensus LogP
3.78
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

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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