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CAS 20530-38-5 3,3,3-TRIFLUOROPROPIONITRILE molecular structure lightbox
CAS RN: 20530-38-5

3,3,3-TRIFLUOROPROPIONITRILE

  • Product code: SSC-096562
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 20530-38-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 2 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Shanghai Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry

20530-38-5 / 3,3,3-trifluoropropanenitrile

Standard CAS: 20530-38-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20530-38-5
Multi CAS
No
Molecular Formula
C3H2F3N
Molecular Weight
109.050000
Exact Mass
109.013934
SMILES
C(C#N)C(F)(F)F
InChI
InChI=1S/C3H2F3N/c4-3(5,6)1-2-7/h1H2
InChIKey
WDGHUZCUXKJUJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.67
H-bond acceptors
1
Molar refractivity
16.29
TPSA
23.79

LogP / Solubility

WLOGP
1.46
MLOGP
1.28
XLogP3
1
Consensus LogP
1.25
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-2.35

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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