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CAS 30984-28-2 1,1,1-TRIFLUORO-5-METHYL-2,4-HEXANEDIONE molecular structure lightbox
CAS RN: 30984-28-2

1,1,1-TRIFLUORO-5-METHYL-2,4-HEXANEDIONE

  • Product code: SSC-136162
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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 30984-28-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

30984-28-2 / 1,1,1-trifluoro-5-methylhexane-2,4-dione

Standard CAS: 30984-28-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
30984-28-2
Multi CAS
Yes
Molecular Formula
C7F3H9O2
Molecular Weight
182.140000
Exact Mass
182.055464
InChI
InChI=1S/C7H9F3O2/c1-4(2)5(11)3-6(12)7(8,9)10/h4H,3H2,1-2H3
InChIKey
LOTZGJDCTDDVCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
35.52
TPSA
34.14

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
2
Consensus LogP
1.75
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.6

Drug-likeness / Medicinal Chemistry

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

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