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CAS 1337920-23-6 DBCO-trifluoroacetyl-amine molecular structure lightbox
CAS RN: 1337920-23-6

DBCO-trifluoroacetyl-amine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260505 100mg / 250mg / 1g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS1337920-23-6
  • Purity/Analytical Methods: >99.0%
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1337920-23-6 / N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide

Standard CAS: 1337920-23-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1337920-23-6
Multi CAS
No
Molecular Formula
C20H15F3N2O2
Molecular Weight
372.300000
Exact Mass
372.108562
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)C(F)(F)F
InChI
InChI=1S/C20H15F3N2O2/c21-20(22,23)19(27)24-12-11-18(26)25-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)25/h1-8H,11-13H2,(H,24,27)
InChIKey
BYCUCVDRKFDHPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
93.74
TPSA
49.41

LogP / Solubility

WLOGP
3
MLOGP
2.66
XLogP3
3.2
Consensus LogP
2.95
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.86

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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