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CAS 721958-57-2 Spiro[benzofuran-3(2H),4′-piperidine], 6-(trifluoroMethyl)- molecular structure lightbox
CAS RN: 721958-57-2

Spiro[benzofuran-3(2H),4′-piperidine], 6-(trifluoroMethyl)-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250219 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS721958-57-2
  • Purity/Analytical Methods: >99.0%
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721958-57-2 / 6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-piperidine]

Standard CAS: 721958-57-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
721958-57-2
Multi CAS
No
Molecular Formula
C13F3H14NO
Molecular Weight
257.250000
Exact Mass
257.102749
InChI
InChI=1S/C13H14F3NO/c14-13(15,16)9-1-2-10-11(7-9)18-8-12(10)3-5-17-6-4-12/h1-2,7,17H,3-6,8H2
InChIKey
OSRRDGIBGORFSM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.72
TPSA
21.26

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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