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CAS 23516-85-0 4′-CYANO-2,2,2-TRIFLUOROACETOPHENONE molecular structure lightbox
CAS RN: 23516-85-0

4′-CYANO-2,2,2-TRIFLUOROACETOPHENONE

  • Product code: SSC-113732
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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 23516-85-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

23516-85-0 / 4-(2,2,2-trifluoroacetyl)benzonitrile

Standard CAS: 23516-85-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23516-85-0
Multi CAS
No
Molecular Formula
C9H4F3NO
Molecular Weight
199.130000
Exact Mass
199.024498
SMILES
C1=CC(=CC=C1C#N)C(=O)C(F)(F)F
InChI
InChI=1S/C9H4F3NO/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7/h1-4H
InChIKey
NBHZKHMJVZRCIY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.54
TPSA
40.86

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-2.3

Drug-likeness / Medicinal Chemistry

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

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