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CAS 2181780-09-4 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline molecular structure lightbox
CAS RN: 2181780-09-4

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250201 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260412 1g In stock Shanghai Inquiry
Batchno.20260701 250mg In stock Shanghai Inquiry
Batchno.20260223 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS2181780-09-4
  • Purity/Analytical Methods: >99.0%
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2181780-09-4 / 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline

Standard CAS: 2181780-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2181780-09-4
Multi CAS
No
Molecular Formula
C13H17BF3NO2
Molecular Weight
287.090000
Exact Mass
287.130443
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(F)(F)F)N
InChI
InChI=1S/C13H17BF3NO2/c1-11(2)12(3,4)20-14(19-11)8-5-6-9(10(18)7-8)13(15,16)17/h5-7H,18H2,1-4H3
InChIKey
SNJHQQKTSZCWPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.57
TPSA
44.48

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
2.59
Consensus LogP
2.49
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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