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CAS 261944-56-3 5-AMINO-2,4-DIFLUOROBENZOTRIFLUORIDE molecular structure lightbox
CAS RN: 261944-56-3

5-AMINO-2,4-DIFLUOROBENZOTRIFLUORIDE

  • Product code: SSC-123298
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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 261944-56-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

261944-56-3 / 2,4-difluoro-5-(trifluoromethyl)aniline

Standard CAS: 261944-56-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261944-56-3
Multi CAS
No
Molecular Formula
C7H4F5N
Molecular Weight
197.100000
Exact Mass
197.026390
SMILES
C1=C(C(=CC(=C1N)F)F)C(F)(F)F
InChI
InChI=1S/C7H4F5N/c8-4-2-5(9)6(13)1-3(4)7(10,11)12/h1-2H,13H2
InChIKey
FFQALBCXGPYQGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.77
TPSA
26.02

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.5
Consensus LogP
2.44
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
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)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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