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CAS 26458-04-8 1-TRIFLUOROMETHYL-NAPHTHALENE molecular structure lightbox
CAS RN: 26458-04-8

1-TRIFLUOROMETHYL-NAPHTHALENE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260207 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS26458-04-8
  • Purity/Analytical Methods: >99.0%
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26458-04-8 / 1-(trifluoromethyl)naphthalene

Standard CAS: 26458-04-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26458-04-8
Multi CAS
No
Molecular Formula
C11H7F3
Molecular Weight
196.170000
Exact Mass
196.049985
SMILES
C1=CC=C2C(=C1)C=CC=C2C(F)(F)F
InChI
InChI=1S/C11H7F3/c12-11(13,14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKey
GOBHSUAEQGWYBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.09
H-bond acceptors
3
Molar refractivity
48.95
TPSA
0.0000

LogP / Solubility

WLOGP
3.86
MLOGP
3.4
XLogP3
4.4
Consensus LogP
3.89
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.18

Drug-likeness / Medicinal Chemistry

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

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