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CAS 15191-69-2 4,4,4-TRIFLUORO-1-(2-METHOXY-PHENYL)-BUTANE-1,3-DIONE molecular structure lightbox
CAS RN: 15191-69-2

4,4,4-TRIFLUORO-1-(2-METHOXY-PHENYL)-BUTANE-1,3-DIONE

  • Product code: SSC-061712
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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: ≥95%
  • 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 15191-69-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

15191-69-2 / 4,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione

Standard CAS: 15191-69-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15191-69-2
Multi CAS
No
Molecular Formula
C11H9F3O3
Molecular Weight
246.180000
Exact Mass
246.050379
SMILES
COC1=CC=CC=C1C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C11H9F3O3/c1-17-9-5-3-2-4-7(9)8(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKey
MEKQEULAECFIOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
53
TPSA
43.37

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.8
Consensus LogP
2.44
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
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)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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