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CAS 58119-51-0 4-[4-(trifluoromethoxy)phenoxy]aniline molecular structure lightbox
CAS RN: 58119-51-0

4-[4-(trifluoromethoxy)phenoxy]aniline

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250711 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS58119-51-0
  • Purity/Analytical Methods: >99.0%
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58119-51-0 / 4-[4-(trifluoromethoxy)phenoxy]aniline

Standard CAS: 58119-51-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58119-51-0
Multi CAS
Yes
Molecular Formula
C13F3H10NO2
Molecular Weight
269.220000
Exact Mass
269.066363
InChI
InChI=1S/C13H10F3NO2/c14-13(15,16)19-12-7-5-11(6-8-12)18-10-3-1-9(17)2-4-10/h1-8H,17H2
InChIKey
JROBFACAMCMLJS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.05
TPSA
44.48

LogP / Solubility

WLOGP
3.96
MLOGP
3.49
XLogP3
3.2
Consensus LogP
3.55
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

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

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