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CAS 35999-53-2 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione molecular structure lightbox
CAS RN: 35999-53-2

4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione

  • Product code: SSC-143092
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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 35999-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

35999-53-2 / 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione

Standard CAS: 35999-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
35999-53-2
Multi CAS
No
Molecular Formula
C10F3H6NO4
Molecular Weight
261.150000
Exact Mass
261.024892
InChI
InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2
InChIKey
CDSAMNVLRSHLPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
53.11
TPSA
77.28

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
2.4
Consensus LogP
2.24
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.68

Drug-likeness / Medicinal Chemistry

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

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