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CAS 400-54-4 1,1,1-TRIFLUORO-2,4-HEXANEDIONE molecular structure lightbox
CAS RN: 400-54-4

1,1,1-TRIFLUORO-2,4-HEXANEDIONE

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260116 100mg Out of stock Inquiry
Batchno.20251024 250mg Out of stock Inquiry
  • Product code: starshine_CAS400-54-4
  • Purity/Analytical Methods: >99.0%
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400-54-4 / 1,1,1-trifluorohexane-2,4-dione

Standard CAS: 400-54-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400-54-4
Multi CAS
Yes
Molecular Formula
C6F3H7O2
Molecular Weight
168.110000
Exact Mass
168.039814
InChI
InChI=1S/C6H7F3O2/c1-2-4(10)3-5(11)6(7,8)9/h2-3H2,1H3
InChIKey
SBRYTXXHTKCMFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
30.98
TPSA
34.14

LogP / Solubility

WLOGP
1.49
MLOGP
1.3
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.69

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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