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CAS 115665-92-4 (3E)-4-[4-(trifluoroMethyl)phenyl]but-3-en-2-one molecular structure lightbox
CAS RN: 115665-92-4

(3E)-4-[4-(trifluoroMethyl)phenyl]but-3-en-2-one

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260303 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
  • Product code: SSC-015444
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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: 25g
  • 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 115665-92-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

115665-92-4 / (E)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one

4-[4-(trifluoromethyl)phenyl]but-3-en-2-one | 4-(4-trifluoromethyphenyl)-3-butene-2-one | 4-(4-(Trifluoromethyl)phenyl)but-3-en-2-one

Standard CAS: 115665-92-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115665-92-4
Multi CAS
Yes
Molecular Formula
C11H9F3O
Molecular Weight
214.180000
Exact Mass
214.060549
SMILES
CC(=O)/C=C/C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C11H9F3O/c1-8(15)2-3-9-4-6-10(7-5-9)11(12,13)14/h2-7H,1H3/b3-2+
InChIKey
PHVQEHOBDSECPV-NSCUHMNNSA-N
Synonyms
4-[4-(trifluoromethyl)phenyl]but-3-en-2-one 4-(4-trifluoromethyphenyl)-3-butene-2-one 4-(4-(Trifluoromethyl)phenyl)but-3-en-2-one (Z)-4-(4-(TRIFLUOROMETHYL)PHENYL)BUT-3-EN-2-ONE SCHEMBL1405021

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
51.16
TPSA
17.07

LogP / Solubility

WLOGP
3.31
MLOGP
2.91
XLogP3
3
Consensus LogP
3.07
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-1.68

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

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