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CAS 1823954-84-2 3-(TrifluoroMethyl)benzofuran-5-carbonitrile molecular structure lightbox
CAS RN: 1823954-84-2

3-(TrifluoroMethyl)benzofuran-5-carbonitrile

  • Product code: SSC-084050
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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, 5g, 0.25g, 0.1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 1823954-84-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Shanghai Inquiry
5g >95% 4 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry

1823954-84-2 / 3-(trifluoromethyl)-1-benzofuran-5-carbonitrile

Standard CAS: 1823954-84-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823954-84-2
Multi CAS
No
Molecular Formula
C10H4F3NO
Molecular Weight
211.140000
Exact Mass
211.024498
SMILES
C1=CC2=C(C=C1C#N)C(=CO2)C(F)(F)F
InChI
InChI=1S/C10H4F3NO/c11-10(12,13)8-5-15-9-2-1-6(4-14)3-7(8)9/h1-3,5H
InChIKey
QIFFUZBTMJMKQL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
H-bond acceptors
2
Molar refractivity
45.93
TPSA
36.93

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
2.9
Consensus LogP
3.05
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65

Drug-likeness / Medicinal Chemistry

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

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