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CAS 49781-49-9 2,2-DIFLUOROPROPIONITRILE molecular structure lightbox
CAS RN: 49781-49-9

2,2-DIFLUOROPROPIONITRILE

  • Product code: SSC-156056
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 49781-49-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shenzhen Inquiry
0.25g >97% 5 In Stock Beijing Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry

49781-49-9 / 2,2-difluoropropanenitrile

Standard CAS: 49781-49-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
49781-49-9
Multi CAS
No
Molecular Formula
C3F2H3N
Molecular Weight
91.060000
Exact Mass
91.023355
InChI
InChI=1S/C3H3F2N/c1-3(4,5)2-6/h1H3
InChIKey
RYWQXEUNSACTBO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.67
H-bond acceptors
1
Molar refractivity
16.23
TPSA
23.79

LogP / Solubility

WLOGP
1.17
MLOGP
1.01
XLogP3
1
Consensus LogP
1.06
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
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)
-2.45

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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