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CAS 1057246-44-2 N-(2-bromophenethyl)-2,2,2-trifluoroacetamide molecular structure lightbox
CAS RN: 1057246-44-2

N-(2-bromophenethyl)-2,2,2-trifluoroacetamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250407 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINN927270
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1057246-44-2 / N-[2-(2-bromophenyl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(2-bromophenyl)ethyl]-2,2,2-trifluoroacetamide | SCHEMBL3533334 | SCHEMBL29789854

Standard CAS: 1057246-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1057246-44-2
Multi CAS
No
Molecular Formula
C10H9BrF3NO
Molecular Weight
296.080000
Exact Mass
294.981960
SMILES
C1=CC=C(C(=C1)CCNC(=O)C(F)(F)F)Br
InChI
InChI=1S/C10H9BrF3NO/c11-8-4-2-1-3-7(8)5-6-15-9(16)10(12,13)14/h1-4H,5-6H2,(H,15,16)
InChIKey
QSRMSKQYDZYJCN-UHFFFAOYSA-N
Synonyms
N-[2-(2-bromophenyl)ethyl]-2,2,2-trifluoroacetamide SCHEMBL3533334 SCHEMBL29789854 MFCD28096633 BS-30006

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.91
TPSA
29.1

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
3.3
Consensus LogP
2.78
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

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

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