![CAS 1821062-80-9 1,2-Bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5426-jpgcontextbwfzdgvyfhjvb3r8mzg1otl8aw1hz2uvanblz3xoztyvadmylzg5mjkymda4mzi1ndivqju0mjyuanbnfgjjn2i1mznmyjy2yzq3oty3zwm5mznmode1odczowfimjflnjlimdq1ngu5ngm5mtrimdzjyzfjyza5ntbkowi.jpeg)
CAS RN: 1821062-80-9
1,2-Bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTB5426
- Purity/Analytical Methods: >95.0%(GC)
1821062-80-9 / 1,2,4,5-tetrafluoro-3-[3,3,4,4,5,5-hexafluoro-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-(trifluoromethyl)benzene
Basic Information
CAS
1821062-80-9
Multi CAS
No
Molecular Formula
C19F20
Molecular Weight
608.200000
Exact Mass
607.968063
SMILES
C1(=C(C(=C(C(=C1F)F)C(F)(F)F)F)F)C2=C(C(C(C2(F)F)(F)F)(F)F)C3=C(C(=C(C(=C3F)F)C(F)(F)F)F)F
InChI
InChI=1S/C19F20/c20-7-1(8(21)12(25)5(11(7)24)17(32,33)34)3-4(16(30,31)19(38,39)15(3,28)29)2-9(22)13(26)6(18(35,36)37)14(27)10(2)23
InChIKey
VDETZPYQAWUCIA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
2
H-bond acceptors
20
Molar refractivity
84.21
TPSA
0.0000
LogP / Solubility
WLOGP
8.67
MLOGP
7.68
XLogP3
7.3
Consensus LogP
7.88
Log S (ESOL)
-9.17
Class (ESOL)
Insoluble
Log S (Ali)
-10.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.28
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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