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CAS 1017778-01-6 2”-METHYL-3”-(TRIFLUOROMETHYL)ACETOPHENONE molecular structure lightbox
CAS RN: 1017778-01-6

2”-METHYL-3”-(TRIFLUOROMETHYL)ACETOPHENONE

  • Product code: SSC-002770
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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 1017778-01-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1017778-01-6 / 1-[2-methyl-3-(trifluoromethyl)phenyl]ethanone

2'-METHYL-3'-(TRIFLUOROMETHYL)ACETOPHENONE | 1-(2-Methyl-3-(trifluoromethyl)phenyl)ethanone | 1-[2-methyl-3-(trifluoromethyl)phenyl]ethanone

Standard CAS: 1017778-01-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017778-01-6
Multi CAS
No
Molecular Formula
C10H9F3O
Molecular Weight
202.170000
Exact Mass
202.060549
SMILES
CC1=C(C=CC=C1C(F)(F)F)C(=O)C
InChI
InChI=1S/C10H9F3O/c1-6-8(7(2)14)4-3-5-9(6)10(11,12)13/h3-5H,1-2H3
InChIKey
CTVIRJUXTNXDAA-UHFFFAOYSA-N
Synonyms
2'-METHYL-3'-(TRIFLUOROMETHYL)ACETOPHENONE 1-(2-Methyl-3-(trifluoromethyl)phenyl)ethanone 1-[2-methyl-3-(trifluoromethyl)phenyl]ethanone MFCD09832283 1-(2-Methyl-3-(trifluoromethyl)phenyl)ethan-1-one

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.19
TPSA
17.07

LogP / Solubility

WLOGP
3.22
MLOGP
2.83
XLogP3
2.9
Consensus LogP
2.98
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-1.67

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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