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CAS 84877-48-5 1-(4-broMophenyl)-2,2,2-trifluoroethyl trifluoroMethanesulfonate molecular structure lightbox
CAS RN: 84877-48-5

1-(4-broMophenyl)-2,2,2-trifluoroethyl trifluoroMethanesulfonate

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  • Product code: starshine_CAS84877-48-5
  • Purity/Analytical Methods: >99.0%
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84877-48-5 / [1-(4-bromophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate

Standard CAS: 84877-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84877-48-5
Multi CAS
No
Molecular Formula
BC9H5O3Rf6S
Molecular Weight
387.100000
Exact Mass
385.904700
InChI
InChI=1S/C9H5BrF6O3S/c10-6-3-1-5(2-4-6)7(8(11,12)13)19-20(17,18)9(14,15)16/h1-4,7H
InChIKey
MBXWQSSLQSIJEP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
59
TPSA
43.37

LogP / Solubility

WLOGP
3.92
MLOGP
3.47
XLogP3
4.2
Consensus LogP
3.86
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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