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CAS 1017777-34-2 3′-Fluoro-2′-(trifluoroMethyl)acetophenone molecular structure lightbox
CAS RN: 1017777-34-2

3′-Fluoro-2′-(trifluoroMethyl)acetophenone

  • Product code: SSC-002764
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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 1017777-34-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1017777-34-2 / 1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone

3'-FLUORO-2'-(TRIFLUOROMETHYL)ACETOPHENONE | 1-(3-Fluoro-2-(trifluoromethyl)phenyl)ethanone | 1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone

Standard CAS: 1017777-34-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017777-34-2
Multi CAS
No
Molecular Formula
C9H6F4O
Molecular Weight
206.140000
Exact Mass
206.035477
SMILES
CC(=O)C1=C(C(=CC=C1)F)C(F)(F)F
InChI
InChI=1S/C9H6F4O/c1-5(14)6-3-2-4-7(10)8(6)9(11,12)13/h2-4H,1H3
InChIKey
SGXKSDMTSCNKOY-UHFFFAOYSA-N
Synonyms
3'-FLUORO-2'-(TRIFLUOROMETHYL)ACETOPHENONE 1-(3-Fluoro-2-(trifluoromethyl)phenyl)ethanone 1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone MFCD09832249 1-(3-Fluoro-2-(trifluoromethyl)phenyl)ethan-1-one

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.41
TPSA
17.07

LogP / Solubility

WLOGP
3.05
MLOGP
2.68
XLogP3
2.6
Consensus LogP
2.78
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-1.81

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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