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CAS 142501-42-6 2,4,5-TRIFLUOROBENZOYLACETONITRILE molecular structure lightbox
CAS RN: 142501-42-6

2,4,5-TRIFLUOROBENZOYLACETONITRILE

  • Product code: SSC-053312
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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: 5g
  • 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 142501-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

142501-42-6 / 3-oxo-3-(2,4,5-trifluorophenyl)propanenitrile

Standard CAS: 142501-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142501-42-6
Multi CAS
No
Molecular Formula
C9H4F3NO
Molecular Weight
199.130000
Exact Mass
199.024498
SMILES
C1=C(C(=CC(=C1F)F)F)C(=O)CC#N
InChI
InChI=1S/C9H4F3NO/c10-6-4-8(12)7(11)3-5(6)9(14)1-2-13/h3-4H,1H2
InChIKey
OXROCPTTWLHZCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.88
TPSA
40.86

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
1.8
Consensus LogP
1.98
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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