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CAS 545410-47-7 2,5-bis(TRIFLUOROMETHYL)ACETOPHENONE molecular structure lightbox
CAS RN: 545410-47-7

2,5-bis(TRIFLUOROMETHYL)ACETOPHENONE

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5 package records4 with current stock1 grade group
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Batchno.20250225 10g In stock Inquiry
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  • Product code: starshine_CAS545410-47-7
  • Purity/Analytical Methods: >99.0%
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545410-47-7 / 1-[2,5-bis(trifluoromethyl)phenyl]ethanone

Standard CAS: 545410-47-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
545410-47-7
Multi CAS
Yes
Molecular Formula
C10F6H6O
Molecular Weight
256.140000
Exact Mass
256.032284
InChI
InChI=1S/C10H6F6O/c1-5(17)7-4-6(9(11,12)13)2-3-8(7)10(14,15)16/h2-4H,1H3
InChIKey
ZBIHDCGAPRWDOA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.45
TPSA
17.07

LogP / Solubility

WLOGP
3.93
MLOGP
3.46
XLogP3
3.4
Consensus LogP
3.6
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49

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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