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CAS 1369841-47-3 3-(tert-Butoxy)-5-(trifluoromethyl)aniline molecular structure lightbox
CAS RN: 1369841-47-3

3-(tert-Butoxy)-5-(trifluoromethyl)aniline

  • Product code: SSC-046421
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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 1369841-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1369841-47-3 / 3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)aniline

Standard CAS: 1369841-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1369841-47-3
Multi CAS
No
Molecular Formula
C11H14F3NO
Molecular Weight
233.230000
Exact Mass
233.102749
SMILES
CC(C)(C)OC1=CC(=CC(=C1)N)C(F)(F)F
InChI
InChI=1S/C11H14F3NO/c1-10(2,3)16-9-5-7(11(12,13)14)4-8(15)6-9/h4-6H,15H2,1-3H3
InChIKey
YMSZEEUQAUPZMI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.24
TPSA
35.25

LogP / Solubility

WLOGP
3.46
MLOGP
3.05
XLogP3
3.1
Consensus LogP
3.2
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-1.68

Drug-likeness / Medicinal Chemistry

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

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