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CAS 404-74-0 2-Nitro-4-(trifluoromethylthio)aniline molecular structure lightbox
CAS RN: 404-74-0

2-Nitro-4-(trifluoromethylthio)aniline

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250312 100mg Out of stock Inquiry
Batchno.20260324 1g Out of stock Inquiry
Batchno.20250121 250mg Out of stock Inquiry
  • Product code: starshine_CAS404-74-0
  • Purity/Analytical Methods: >99.0%
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404-74-0 / 2-nitro-4-(trifluoromethylsulfanyl)aniline

Standard CAS: 404-74-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
404-74-0
Multi CAS
No
Molecular Formula
C7F3H5N2O2S
Molecular Weight
238.190000
Exact Mass
238.002383
InChI
InChI=1S/C7H5F3N2O2S/c8-7(9,10)15-4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
InChIKey
KRTQZQWXBLOTSY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.42
TPSA
69.16

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.9
Consensus LogP
2.72
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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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