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CAS 17151-47-2 4-FLUORO-(TRI-N-BUTYLSTANNYL)BENZENE molecular structure lightbox
CAS RN: 17151-47-2

4-FLUORO-(TRI-N-BUTYLSTANNYL)BENZENE

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  • Product code: starshine_CAS17151-47-2
  • Purity/Analytical Methods: >99.0%
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17151-47-2 / tributyl-(4-fluorophenyl)stannane

Standard CAS: 17151-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17151-47-2
Multi CAS
No
Molecular Formula
C18H31FSn
Molecular Weight
385.100000
Exact Mass
386.143182
SMILES
CCCC[Sn](CCCC)(CCCC)C1=CC=C(C=C1)F
InChI
InChI=1S/C6H4F.3C4H9.Sn/c7-6-4-2-1-3-5-6;3*1-3-4-2;/h2-5H;3*1,3-4H2,2H3;
InChIKey
FLPKMHDTSOPPOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
10
H-bond acceptors
1
Molar refractivity
90.93
TPSA
0.0000

LogP / Solubility

WLOGP
5.88
MLOGP
5.2
XLogP3
5.88
Consensus LogP
5.65
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.89

Drug-likeness / Medicinal Chemistry

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

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