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CAS 467459-31-0 1H-Indole-3-ethanaMine, 6-fluoro-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]Methyl]- molecular structure lightbox
CAS RN: 467459-31-0

1H-Indole-3-ethanaMine, 6-fluoro-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]Methyl]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251122 2mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS467459-31-0
  • Purity/Analytical Methods: >99.0%
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467459-31-0 / 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

Standard CAS: 467459-31-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
467459-31-0
Multi CAS
Yes
Molecular Formula
C20F5H19N2O
Molecular Weight
398.400000
Exact Mass
398.141754
InChI
InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2
InChIKey
YBAWYTYNMZWMMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
96.56
TPSA
37.05

LogP / Solubility

WLOGP
4.92
MLOGP
4.35
XLogP3
5
Consensus LogP
4.76
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.66

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
2.5

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