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CAS 210838-94-1 (Z)-5,5,5-trifluoro-4-phenylpent-3-en-2-one molecular structure lightbox
CAS RN: 210838-94-1

(Z)-5,5,5-trifluoro-4-phenylpent-3-en-2-one

  • Product code: SSC-100522
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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 210838-94-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

210838-94-1 / (Z)-5,5,5-trifluoro-4-phenylpent-3-en-2-one

Standard CAS: 210838-94-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210838-94-1
Multi CAS
No
Molecular Formula
C11H9F3O
Molecular Weight
214.180000
Exact Mass
214.060549
SMILES
CC(=O)/C=C(/C1=CC=CC=C1)\C(F)(F)F
InChI
InChI=1S/C11H9F3O/c1-8(15)7-10(11(12,13)14)9-5-3-2-4-6-9/h2-7H,1H3/b10-7-
InChIKey
IURXYQQUQSQQQG-YFHOEESVSA-N

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
3.22
MLOGP
2.84
XLogP3
3.2
Consensus LogP
3.09
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-1.74

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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