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CAS 690-95-9 4,4,4-TRIFLUOROBUTYRONITRILE molecular structure lightbox
CAS RN: 690-95-9

4,4,4-TRIFLUOROBUTYRONITRILE

  • Product code: SSC-178635
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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, 10g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 690-95-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 4 In Stock Beijing Inquiry
0.25g >97% 4 In Stock Hong Kong Inquiry
1g >97% 4 In Stock Hong Kong Inquiry
5g >97% 4 In Stock Beijing Inquiry
10g >97% 4 In Stock Shenzhen Inquiry

690-95-9 / 4,4,4-trifluorobutanenitrile

Standard CAS: 690-95-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
690-95-9
Multi CAS
No
Molecular Formula
C4F3H4N
Molecular Weight
123.080000
Exact Mass
123.029584
InChI
InChI=1S/C4H4F3N/c5-4(6,7)2-1-3-8/h1-2H2
InChIKey
LDONGICLORXRIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
20.9
TPSA
23.79

LogP / Solubility

WLOGP
1.85
MLOGP
1.62
XLogP3
1.4
Consensus LogP
1.62
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-2.16

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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