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CAS 1997-41-7 5-(TRIFLUOROMETHYL)ISOINDOLINE-1,3-DIONE molecular structure lightbox
CAS RN: 1997-41-7

5-(TRIFLUOROMETHYL)ISOINDOLINE-1,3-DIONE

  • Product code: SSC-093998
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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: ≥95%
  • 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 1997-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1997-41-7 / 5-(trifluoromethyl)isoindole-1,3-dione

Standard CAS: 1997-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1997-41-7
Multi CAS
No
Molecular Formula
C9H4F3NO2
Molecular Weight
215.130000
Exact Mass
215.019413
SMILES
C1=CC2=C(C=C1C(F)(F)F)C(=O)NC2=O
InChI
InChI=1S/C9H4F3NO2/c10-9(11,12)4-1-2-5-6(3-4)8(15)13-7(5)14/h1-3H,(H,13,14,15)
InChIKey
HOZNTWKAAKPCPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.24
TPSA
46.17

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
2
Consensus LogP
1.66
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately 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)
-2.9

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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