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CAS 1448858-54-5 1-(2-Amino-4-chlorophenyl)-2,2,2-trifluoroethan-1-one, 5-Chloro-2-(trifluoroacetyl)aniline molecular structure lightbox
CAS RN: 1448858-54-5

1-(2-Amino-4-chlorophenyl)-2,2,2-trifluoroethan-1-one, 5-Chloro-2-(trifluoroacetyl)aniline

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251205 100mg / 250mg / 1g / 5g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS1448858-54-5
  • Purity/Analytical Methods: >99.0%
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1448858-54-5 / 1-(2-amino-4-chlorophenyl)-2,2,2-trifluoroethanone

Standard CAS: 1448858-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1448858-54-5
Multi CAS
No
Molecular Formula
C8H5ClF3NO
Molecular Weight
223.580000
Exact Mass
223.001176
SMILES
C1=CC(=C(C=C1Cl)N)C(=O)C(F)(F)F
InChI
InChI=1S/C8H5ClF3NO/c9-4-1-2-5(6(13)3-4)7(14)8(10,11)12/h1-3H,13H2
InChIKey
ROHPKDIGFIATBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.25
TPSA
43.09

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
3.5
Consensus LogP
2.84
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.19

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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