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CAS 878539-31-2 (1S)-1-(3-BROMOPHENYL)-2,2,2-TRIFLUOROETHYLAMINE molecular structure lightbox
CAS RN: 878539-31-2

(1S)-1-(3-BROMOPHENYL)-2,2,2-TRIFLUOROETHYLAMINE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250830 50mg / 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-198201
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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 878539-31-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

878539-31-2 / 1-(3-bromophenyl)-2,2,2-trifluoroethanamine

Standard CAS: 878539-31-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
878539-31-2
Multi CAS
Yes
Molecular Formula
BC8H7NRf3
Molecular Weight
254.050000
Exact Mass
252.971400
InChI
InChI=1S/C8H7BrF3N/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7H,13H2/t7-/m0/s1
InChIKey
WBOABZOPYZNWCX-ZETCQYMHSA-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
47.13
TPSA
26.02

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
2.6
Consensus LogP
2.76
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

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

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