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CAS 1155800-45-5 N-[4-Cyano-3-(trifluoroMethyl)phenyl]-2,2,2-trifluoroacetaMide molecular structure lightbox
CAS RN: 1155800-45-5

N-[4-Cyano-3-(trifluoroMethyl)phenyl]-2,2,2-trifluoroacetaMide

  • Product code: SSC-015334
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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 1155800-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1155800-45-5 / N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide | 4-Cyano-3-(trifluoromethyl)trifluoroacetanilide | N-(4-Cyano-3-(trifluoromethyl)phenyl)-2,2,2-trifluoroacetamide

Standard CAS: 1155800-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1155800-45-5
Multi CAS
No
Molecular Formula
C10H4F6N2O
Molecular Weight
282.140000
Exact Mass
282.022782
SMILES
C1=CC(=C(C=C1NC(=O)C(F)(F)F)C(F)(F)F)C#N
InChI
InChI=1S/C10H4F6N2O/c11-9(12,13)7-3-6(2-1-5(7)4-17)18-8(19)10(14,15)16/h1-3H,(H,18,19)
InChIKey
WHJWLBKVUGJDIT-UHFFFAOYSA-N
Synonyms
N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide 4-Cyano-3-(trifluoromethyl)trifluoroacetanilide N-(4-Cyano-3-(trifluoromethyl)phenyl)-2,2,2-trifluoroacetamide MFCD18074383 SCHEMBL2980069

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.84
TPSA
52.89

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
3.5
Consensus LogP
3.1
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

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

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