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CAS 382-03-6 1,1,1-trifluoro-3-methyl-butan-2-one molecular structure lightbox
CAS RN: 382-03-6

1,1,1-trifluoro-3-methyl-butan-2-one

  • Product code: SSC-145727
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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 382-03-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

382-03-6 / 1,1,1-trifluoro-3-methylbutan-2-one

Standard CAS: 382-03-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
382-03-6
Multi CAS
Yes
Molecular Formula
C5F3H7O
Molecular Weight
140.100000
Exact Mass
140.044899
InChI
InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3
InChIKey
NLCCAFQWEKMQLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
25.9
TPSA
17.07

LogP / Solubility

WLOGP
1.77
MLOGP
1.55
XLogP3
2.1
Consensus LogP
1.81
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
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)
-2.32

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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