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CAS 228401-48-7 2-AMINO-4-(TRIFLUOROMETHYL)THIOPHENOL molecular structure lightbox
CAS RN: 228401-48-7

2-AMINO-4-(TRIFLUOROMETHYL)THIOPHENOL

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260328 100mg In stock Shanghai Inquiry
Batchno.20250105 1g In stock Shanghai Inquiry
Batchno.20250410 250mg In stock Shanghai Inquiry
Batchno.20250714 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS228401-48-7
  • Purity/Analytical Methods: >99.0%
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228401-48-7 / 2-amino-4-(trifluoromethylsulfanyl)phenol

Standard CAS: 228401-48-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
228401-48-7
Multi CAS
No
Molecular Formula
C7H6F3NOS
Molecular Weight
209.190000
Exact Mass
209.012219
SMILES
C1=CC(=C(C=C1SC(F)(F)F)N)O
InChI
InChI=1S/C7H6F3NOS/c8-7(9,10)13-4-1-2-6(12)5(11)3-4/h1-3,12H,11H2
InChIKey
DJYRPQFDXPTWKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.43
TPSA
46.25

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.9
Consensus LogP
2.59
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.16

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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