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CAS 1000564-90-8 2-(6-(trifluoroMethyl)pyridin-2-yl)acetonitrile molecular structure lightbox
CAS RN: 1000564-90-8

2-(6-(trifluoroMethyl)pyridin-2-yl)acetonitrile

  • Product code: SSC-000253
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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 1000564-90-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1000564-90-8 / 2-[6-(trifluoromethyl)-2-pyridinyl]acetonitrile

2-(6-(trifluoromethyl)pyridin-2-yl)acetonitrile | 1000564-90-8 | 2-[6-(trifluoromethyl)pyridin-2-yl]acetonitrile

Standard CAS: 1000564-90-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000564-90-8
Multi CAS
No
Molecular Formula
C8H5F3N2
Molecular Weight
186.130000
Exact Mass
186.040483
SMILES
C1=CC(=NC(=C1)C(F)(F)F)CC#N
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)7-3-1-2-6(13-7)4-5-12/h1-3H,4H2
InChIKey
GGFKLGNJHDHBMS-UHFFFAOYSA-N
Synonyms
2-(6-(trifluoromethyl)pyridin-2-yl)acetonitrile 1000564-90-8 2-[6-(trifluoromethyl)pyridin-2-yl]acetonitrile MFCD09923756 SCHEMBL27968696

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.56
TPSA
36.68

LogP / Solubility

WLOGP
2.17
MLOGP
1.9
XLogP3
1.5
Consensus LogP
1.86
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.32

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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