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CAS 54647-09-5 1-(4-(TRIFLUOROMETHYL)PHENYL)-1H-PYRROLE-2,5-DIONE molecular structure lightbox
CAS RN: 54647-09-5

1-(4-(TRIFLUOROMETHYL)PHENYL)-1H-PYRROLE-2,5-DIONE

  • Product code: SSC-162412
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 54647-09-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

54647-09-5 / 1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

Standard CAS: 54647-09-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54647-09-5
Multi CAS
Yes
Molecular Formula
C11F3H6NO2
Molecular Weight
241.170000
Exact Mass
241.035063
InChI
InChI=1S/C11H6F3NO2/c12-11(13,14)7-1-3-8(4-2-7)15-9(16)5-6-10(15)17/h1-6H
InChIKey
RFSCHBMMSVGJAY-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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