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CAS 176860-56-3 BENZENEETHANIMIDAMIDE, N-HYDROXY-4-(TRIFLUOROMETHYL)- molecular structure lightbox
CAS RN: 176860-56-3

BENZENEETHANIMIDAMIDE, N-HYDROXY-4-(TRIFLUOROMETHYL)-

  • Product code: SSC-077378
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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 176860-56-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

176860-56-3 / N'-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanimidamide

Standard CAS: 176860-56-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176860-56-3
Multi CAS
No
Molecular Formula
C9H9F3N2O
Molecular Weight
218.180000
Exact Mass
218.066697
SMILES
C1=CC(=CC=C1C/C(=N/O)/N)C(F)(F)F
InChI
InChI=1S/C9H9F3N2O/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14-15/h1-4,15H,5H2,(H2,13,14)
InChIKey
QPSFNZJGLHDENP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.56
TPSA
58.61

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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