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CAS 1140391-90-7 2,6H-trifluoroacetanilide molecular structure lightbox
CAS RN: 1140391-90-7

2,6H-trifluoroacetanilide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260217 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1140391-90-7
  • Purity/Analytical Methods: >99.0%
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1140391-90-7 / N-(3,4,5-trifluorophenyl)acetamide

N-(3,4,5-trifluorophenyl)acetamide | 2,6H-trifluoroacetanilide | MFCD20365932

Standard CAS: 1140391-90-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1140391-90-7
Multi CAS
No
Molecular Formula
C8H6F3NO
Molecular Weight
189.130000
Exact Mass
189.040148
SMILES
CC(=O)NC1=CC(=C(C(=C1)F)F)F
InChI
InChI=1S/C8H6F3NO/c1-4(13)12-5-2-6(9)8(11)7(10)3-5/h2-3H,1H3,(H,12,13)
InChIKey
ITBMPUPXRCBCDI-UHFFFAOYSA-N
Synonyms
N-(3,4,5-trifluorophenyl)acetamide 2,6H-trifluoroacetanilide MFCD20365932 SCHEMBL12459282 AKOS013917191

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.62
TPSA
29.1

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
1.4
Consensus LogP
1.76
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately 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)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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