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CAS 1961-38-2 2-CYANO-N-(2,4-DIFLUORO-PHENYL)-ACETAMIDE molecular structure lightbox
CAS RN: 1961-38-2

2-CYANO-N-(2,4-DIFLUORO-PHENYL)-ACETAMIDE

  • Product code: SSC-092659
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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 1961-38-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1961-38-2 / 2-cyano-N-(2,4-difluorophenyl)acetamide

Standard CAS: 1961-38-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1961-38-2
Multi CAS
No
Molecular Formula
C9H6F2N2O
Molecular Weight
196.150000
Exact Mass
196.044819
SMILES
C1=CC(=C(C=C1F)F)NC(=O)CC#N
InChI
InChI=1S/C9H6F2N2O/c10-6-1-2-8(7(11)5-6)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)
InChIKey
HRYUCAHUDHPLDZ-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
H-bond donors
1
Molar refractivity
45.22
TPSA
52.89

LogP / Solubility

WLOGP
1.82
MLOGP
1.6
XLogP3
1.8
Consensus LogP
1.74
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.63

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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