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CAS 1228880-25-8 2,2,2-TRIFLUORO-1-(2-METHOXYPHENYL)ETHANAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1228880-25-8

2,2,2-TRIFLUORO-1-(2-METHOXYPHENYL)ETHANAMINE HYDROCHLORIDE

  • Product code: SSC-026559
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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 1228880-25-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1228880-25-8 / 2,2,2-trifluoro-1-(2-methoxyphenyl)ethanamine;hydrochloride

Standard CAS: 1228880-25-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228880-25-8
Multi CAS
No
Molecular Formula
C9H11ClF3NO
Molecular Weight
241.640000
Exact Mass
241.048126
SMILES
COC1=CC=CC=C1C(C(F)(F)F)N.Cl
InChI
InChI=1S/C9H10F3NO.ClH/c1-14-7-5-3-2-4-6(7)8(13)9(10,11)12;/h2-5,8H,13H2,1H3;1H
InChIKey
YZQDZBQXSQCSMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.23
TPSA
35.25

LogP / Solubility

WLOGP
2.68
MLOGP
2.36
XLogP3
2.68
Consensus LogP
2.57
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.29

Drug-likeness / Medicinal Chemistry

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

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