[email protected]
CAS 57965-21-6 4,4,4-TRIFLUORO-1-(3-METHOXY-PHENYL)-BUTANE-1,3-DIONE molecular structure lightbox
CAS RN: 57965-21-6

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

  • Product code: SSC-166168
GET A QUOTE
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: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 57965-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

57965-21-6 / 1,1,1-trifluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one

Standard CAS: 57965-21-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57965-21-6
Multi CAS
Yes
Molecular Formula
C11F3H9O3
Molecular Weight
246.180000
Exact Mass
246.050379
InChI
InChI=1S/C11H9F3O3/c1-17-8-4-2-3-7(5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKey
DIZYLXQPKFYSGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.66
TPSA
46.53

LogP / Solubility

WLOGP
2.73
MLOGP
2.4
XLogP3
3.1
Consensus LogP
2.74
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-2.29

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

Customers Also Viewed

Get In Touch

Contact Us