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CAS 946786-40-9 4-(3,4-DIFLUOROPHENOXY)-2-METHYLANILINE molecular structure lightbox
CAS RN: 946786-40-9

4-(3,4-DIFLUOROPHENOXY)-2-METHYLANILINE

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260623 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260210 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260430 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20251108 5g In stock Shanghai, Shenzhen Inquiry
  • Product code: starshine_CAS946786-40-9
  • Purity/Analytical Methods: >99.0%
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946786-40-9 / 4-(3,4-difluorophenoxy)-2-methylaniline

Standard CAS: 946786-40-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
946786-40-9
Multi CAS
No
Molecular Formula
C13F2H11NO
Molecular Weight
235.230000
Exact Mass
235.080870
InChI
InChI=1S/C13H11F2NO/c1-8-6-9(3-5-13(8)16)17-10-2-4-11(14)12(15)7-10/h2-7H,16H2,1H3
InChIKey
ZVTVNGHNOSFGAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.02
TPSA
35.25

LogP / Solubility

WLOGP
3.65
MLOGP
3.21
XLogP3
3.3
Consensus LogP
3.39
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57

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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