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CAS 1202679-46-6 2′,4′-Difluoro-3′-(trifluoromethyl) acetophenone molecular structure lightbox
CAS RN: 1202679-46-6

2′,4′-Difluoro-3′-(trifluoromethyl) acetophenone

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Batchno.20250326 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1202679-46-6
  • Purity/Analytical Methods: >99.0%
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1202679-46-6 / 1-[2,4-difluoro-3-(trifluoromethyl)phenyl]ethanone

2',4'-Difluoro-3'-(trifluoromethyl)acetophenone | RefChem:439419 | 696-569-3

Standard CAS: 1202679-46-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1202679-46-6
Multi CAS
Yes
Molecular Formula
C9H5F5O
Molecular Weight
224.130000
Exact Mass
224.026056
SMILES
CC(=O)C1=C(C(=C(C=C1)F)C(F)(F)F)F
InChI
InChI=1S/C9H5F5O/c1-4(15)5-2-3-6(10)7(8(5)11)9(12,13)14/h2-3H,1H3
InChIKey
SDZJUILLCDFDFP-UHFFFAOYSA-N
Synonyms
2',4'-Difluoro-3'-(trifluoromethyl)acetophenone RefChem:439419 696-569-3 1-(2,4-difluoro-3-(trifluoromethyl)phenyl)ethanone 1-[2,4-Difluoro-3-(trifluoromethyl)phenyl]ethanone

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.36
TPSA
17.07

LogP / Solubility

WLOGP
3.19
MLOGP
2.81
XLogP3
2.7
Consensus LogP
2.9
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.82

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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