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CAS 205806-88-8 4-Propyl-2,3”,4”,5”-tetrafluoro-1,1′:4′,1”-Terphenyl molecular structure lightbox
CAS RN: 205806-88-8

4-Propyl-2,3”,4”,5”-tetrafluoro-1,1′:4′,1”-Terphenyl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260429 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: LINP888257
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205806-88-8 / 1,2,3-trifluoro-5-[4-(2-fluoro-4-propylphenyl)phenyl]benzene

Standard CAS: 205806-88-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205806-88-8
Multi CAS
No
Molecular Formula
C21H16F4
Molecular Weight
344.300000
Exact Mass
344.118813
SMILES
CCCC1=CC(=C(C=C1)C2=CC=C(C=C2)C3=CC(=C(C(=C3)F)F)F)F
InChI
InChI=1S/C21H16F4/c1-2-3-13-4-9-17(18(22)10-13)15-7-5-14(6-8-15)16-11-19(23)21(25)20(24)12-16/h4-12H,2-3H2,1H3
InChIKey
XOGPWSCWTHCEKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
91.14
TPSA
0.0000

LogP / Solubility

WLOGP
6.53
MLOGP
5.76
XLogP3
6.9
Consensus LogP
6.4
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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