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CAS 1960-77-6 2-CYANO-N-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE molecular structure lightbox
CAS RN: 1960-77-6

2-CYANO-N-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE

  • Product code: SSC-092637
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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: ＞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 1960-77-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1960-77-6 / 2-cyano-N-[3-(trifluoromethyl)phenyl]acetamide

Standard CAS: 1960-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1960-77-6
Multi CAS
No
Molecular Formula
C10H7F3N2O
Molecular Weight
228.170000
Exact Mass
228.051047
SMILES
C1=CC(=CC(=C1)NC(=O)CC#N)C(F)(F)F
InChI
InChI=1S/C10H7F3N2O/c11-10(12,13)7-2-1-3-8(6-7)15-9(16)4-5-14/h1-3,6H,4H2,(H,15,16)
InChIKey
HYPXSLNQQNLJDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.3
TPSA
52.89

LogP / Solubility

WLOGP
2.56
MLOGP
2.25
XLogP3
3
Consensus LogP
2.6
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.3

Drug-likeness / Medicinal Chemistry

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

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