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CAS 22102-10-9 3-(4-METHOXYPHENYL)-1,1,1-TRIFLUORO-2-PROPANONE molecular structure lightbox
CAS RN: 22102-10-9

3-(4-METHOXYPHENYL)-1,1,1-TRIFLUORO-2-PROPANONE

  • Product code: SSC-106328
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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 22102-10-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

22102-10-9 / 1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one

Standard CAS: 22102-10-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22102-10-9
Multi CAS
No
Molecular Formula
C10H9F3O2
Molecular Weight
218.170000
Exact Mass
218.055464
SMILES
COC1=CC=C(C=C1)CC(=O)C(F)(F)F
InChI
InChI=1S/C10H9F3O2/c1-15-8-4-2-7(3-5-8)6-9(14)10(11,12)13/h2-5H,6H2,1H3
InChIKey
YLMHLXFFVYFSNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
47.76
TPSA
26.3

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.6
Consensus LogP
2.35
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.37

Drug-likeness / Medicinal Chemistry

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

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