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CAS 53629-19-9 1-(3-TRIFLUOROMETHYL-PHENYL)-PYRROLE-2,5-DIONE molecular structure lightbox
CAS RN: 53629-19-9

1-(3-TRIFLUOROMETHYL-PHENYL)-PYRROLE-2,5-DIONE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251011 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS53629-19-9
  • Purity/Analytical Methods: >99.0%
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53629-19-9 / 1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

Standard CAS: 53629-19-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53629-19-9
Multi CAS
No
Molecular Formula
C11F3H6NO2
Molecular Weight
241.170000
Exact Mass
241.035063
InChI
InChI=1S/C11H6F3NO2/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(15)17/h1-6H
InChIKey
DQGGHYHHYCKIMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.08
TPSA
37.38

LogP / Solubility

WLOGP
2.13
MLOGP
1.88
XLogP3
2
Consensus LogP
2
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

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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