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CAS 26838-55-1 Poly(pentafluorostyrene) molecular structure lightbox
CAS RN: 26838-55-1

Poly(pentafluorostyrene)

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  • Product code: ICTP2900
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26838-55-1 / 1-ethenyl-2,3,4,5,6-pentafluorobenzene

Standard CAS: 26838-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26838-55-1
Multi CAS
No
Molecular Formula
C8H3F5
Molecular Weight
194.100000
Exact Mass
194.015491
SMILES
C=CC1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C8H3F5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H,1H2
InChIKey
LVJZCPNIJXVIAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
36.32
TPSA
0.0000

LogP / Solubility

WLOGP
3.03
MLOGP
2.66
XLogP3
3.2
Consensus LogP
2.96
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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