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CAS 113770-42-6 2′-Fluoro-1,1′:4′,1′′-terphenyl molecular structure lightbox
CAS RN: 113770-42-6

2′-Fluoro-1,1′:4′,1′′-terphenyl

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250609 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS113770-42-6
  • Purity/Analytical Methods: >99.0%
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113770-42-6 / 2-fluoro-1,4-diphenylbenzene

DTXSID50623142 | 2~2~-Fluoro-1~1~,2~1~:2~4~,3~1~-terphenyl | RefChem:269311

Standard CAS: 113770-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113770-42-6
Multi CAS
No
Molecular Formula
C18H13F
Molecular Weight
248.300000
Exact Mass
248.100129
SMILES
C1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC=CC=C3)F
InChI
InChI=1S/C18H13F/c19-18-13-16(14-7-3-1-4-8-14)11-12-17(18)15-9-5-2-6-10-15/h1-13H
InChIKey
CUUSVTWQUYEFNQ-UHFFFAOYSA-N
Synonyms
DTXSID50623142 2~2~-Fluoro-1~1~,2~1~:2~4~,3~1~-terphenyl RefChem:269311 DTXCID10573896 1,1':4',1''-Terphenyl, 2'-fluoro-

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
77.27
TPSA
0.0000

LogP / Solubility

WLOGP
5.16
MLOGP
4.55
XLogP3
5.8
Consensus LogP
5.17
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.57

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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