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CAS 457-49-8 CYCLOHEXYLTRIFLUOROACETONE molecular structure lightbox
CAS RN: 457-49-8

CYCLOHEXYLTRIFLUOROACETONE

  • Product code: SSC-153362
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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
  • Available purity: ≥95%
  • 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 457-49-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

457-49-8 / 3-cyclohexyl-1,1,1-trifluoropropan-2-one

Standard CAS: 457-49-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
457-49-8
Multi CAS
No
Molecular Formula
C9F3H13O
Molecular Weight
194.190000
Exact Mass
194.091850
InChI
InChI=1S/C9H13F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKey
KHUKBKZRTMEANV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
42.25
TPSA
17.07

LogP / Solubility

WLOGP
3.09
MLOGP
2.72
XLogP3
3.7
Consensus LogP
3.17
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-1.71

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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