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CAS 1196151-89-9 4-Ethynyl-2-(trifluoromethyl)pyridine molecular structure lightbox
CAS RN: 1196151-89-9

4-Ethynyl-2-(trifluoromethyl)pyridine

  • Product code: SSC-020198
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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 1196151-89-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1196151-89-9 / 4-ethynyl-2-(trifluoromethyl)pyridine

4-ETHYNYL-2-(TRIFLUOROMETHYL)PYRIDINE | Pyridine, 4-ethynyl-2-(trifluoromethyl)- | MFCD13189745

Standard CAS: 1196151-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196151-89-9
Multi CAS
No
Molecular Formula
C8H4F3N
Molecular Weight
171.120000
Exact Mass
171.029584
SMILES
C#CC1=CC(=NC=C1)C(F)(F)F
InChI
InChI=1S/C8H4F3N/c1-2-6-3-4-12-7(5-6)8(9,10)11/h1,3-5H
InChIKey
JYWOVWLNLZZGQW-UHFFFAOYSA-N
Synonyms
4-ETHYNYL-2-(TRIFLUOROMETHYL)PYRIDINE Pyridine, 4-ethynyl-2-(trifluoromethyl)- MFCD13189745 SCHEMBL20625441 JYWOVWLNLZZGQW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
37.17
TPSA
12.89

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
2
Consensus LogP
1.97
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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