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CAS 6500-37-4 1-NAPHTHYL TRIFLUOROMETHYL KETONE molecular structure lightbox
CAS RN: 6500-37-4

1-NAPHTHYL TRIFLUOROMETHYL KETONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS6500-37-4
  • Purity/Analytical Methods: >99.0%
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6500-37-4 / 2,2,2-trifluoro-1-naphthalen-1-ylethanone

Standard CAS: 6500-37-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6500-37-4
Multi CAS
No
Molecular Formula
C12F3H7O
Molecular Weight
224.180000
Exact Mass
224.044899
InChI
InChI=1S/C12H7F3O/c13-12(14,15)11(16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKey
VQCWOGKZDGCRES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
54.33
TPSA
17.07

LogP / Solubility

WLOGP
3.58
MLOGP
3.16
XLogP3
4
Consensus LogP
3.58
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54

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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