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CAS 351-61-1 N-(2,2,2-trifluoroethyl)aniline molecular structure lightbox
CAS RN: 351-61-1

N-(2,2,2-trifluoroethyl)aniline

  • Product code: SSC-141847
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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 351-61-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

351-61-1 / N-(2,2,2-trifluoroethyl)aniline

Standard CAS: 351-61-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
351-61-1
Multi CAS
Yes
Molecular Formula
C8F3H8N
Molecular Weight
175.150000
Exact Mass
175.060884
InChI
InChI=1S/C8H8F3N/c9-8(10,11)6-12-7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKey
IHCPNFMGAKAAKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.99
TPSA
12.03

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.9
Consensus LogP
2.63
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
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)
-1.9

Drug-likeness / Medicinal Chemistry

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

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