![CAS 199342-62-6 1,2-BIS[BIS(3,5-DITRIFLUOROMETHYLPHENYL)PHOSPHINO]ETHANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/199342-62-6.gif)
CAS RN: 199342-62-6
1,2-BIS[BIS(3,5-DITRIFLUOROMETHYLPHENYL)PHOSPHINO]ETHANE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS199342-62-6
- Purity/Analytical Methods: >99.0%
199342-62-6 / 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylethyl-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
Basic Information
CAS
199342-62-6
Multi CAS
No
Molecular Formula
C34H16F24P2
Molecular Weight
942.400000
Exact Mass
942.034400
SMILES
C1=C(C=C(C=C1C(F)(F)F)P(CCP(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C34H16F24P2/c35-27(36,37)15-3-16(28(38,39)40)8-23(7-15)59(24-9-17(29(41,42)43)4-18(10-24)30(44,45)46)1-2-60(25-11-19(31(47,48)49)5-20(12-25)32(50,51)52)26-13-21(33(53,54)55)6-22(14-26)34(56,57)58/h3-14H,1-2H2
InChIKey
PKEKIUOXBNSHDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
24
Molar refractivity
167.89
TPSA
0.0000
LogP / Solubility
WLOGP
13.4
MLOGP
11.88
XLogP3
12.9
Consensus LogP
12.73
Log S (ESOL)
-13.96
Class (ESOL)
Insoluble
Log S (Ali)
-16.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.75
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)
1.05
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
4.5
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