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CAS 358-64-5 Tris(2,2-difluoroethyl) phosphate molecular structure lightbox
CAS RN: 358-64-5

Tris(2,2-difluoroethyl) phosphate

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  • Product code: starshine_CAS358-64-5
  • Purity/Analytical Methods: >99.0%
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358-64-5 / tris(2,2-difluoroethyl) phosphate

Standard CAS: 358-64-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
358-64-5
Multi CAS
No
Molecular Formula
C6F6H9O4P
Molecular Weight
290.100000
Exact Mass
290.014265
InChI
InChI=1S/C6H9F6O4P/c7-4(8)1-14-17(13,15-2-5(9)10)16-3-6(11)12/h4-6H,1-3H2
InChIKey
BWKQKTMHHAZKLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
43.47
TPSA
44.76

LogP / Solubility

WLOGP
2.94
MLOGP
2.6
XLogP3
2.1
Consensus LogP
2.55
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly 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)
-2.4

Drug-likeness / Medicinal Chemistry

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

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