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CAS 13652-09-0 2,2,2-TRIFLUORO-1-PHENYL-ETHYLAMINE HCL molecular structure lightbox
CAS RN: 13652-09-0

2,2,2-TRIFLUORO-1-PHENYL-ETHYLAMINE HCL

  • Product code: SSC-045528
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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: 0.1g, 0.25g, 1g, 5g
  • 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 13652-09-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Shenzhen Inquiry
0.25g >97% 0 Out of Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

13652-09-0 / 2,2,2-trifluoro-1-phenylethanamine;hydrochloride

Standard CAS: 13652-09-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13652-09-0
Multi CAS
No
Molecular Formula
C8H9ClF3N
Molecular Weight
211.610000
Exact Mass
211.037562
SMILES
C1=CC=C(C=C1)C(C(F)(F)F)N.Cl
InChI
InChI=1S/C8H8F3N.ClH/c9-8(10,11)7(12)6-4-2-1-3-5-6;/h1-5,7H,12H2;1H
InChIKey
LCQGOISHUDYBOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.67
TPSA
26.02

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
2.67
Consensus LogP
2.56
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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