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CAS 237069-82-8 2′,4′-BIS(TRIFLUOROMETHYL)ACETOPHENONE 98 molecular structure lightbox
CAS RN: 237069-82-8

2′,4′-BIS(TRIFLUOROMETHYL)ACETOPHENONE 98

  • Product code: SSC-115296
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 237069-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

237069-82-8 / 1-[2,4-bis(trifluoromethyl)phenyl]ethanone

Standard CAS: 237069-82-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
237069-82-8
Multi CAS
No
Molecular Formula
C10H6F6O
Molecular Weight
256.140000
Exact Mass
256.032284
SMILES
CC(=O)C1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C10H6F6O/c1-5(17)7-3-2-6(9(11,12)13)4-8(7)10(14,15)16/h2-4H,1H3
InChIKey
MHLYNSLYUWMONA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.45
TPSA
17.07

LogP / Solubility

WLOGP
3.93
MLOGP
3.46
XLogP3
3.4
Consensus LogP
3.6
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49

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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