CAS RN: 347-55-7
2-(TRIFLUOROMETHYLTHIO)ANILINE
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS347-55-7
- Purity/Analytical Methods: >99.0%
347-55-7 / 2-(trifluoromethylsulfanyl)aniline
Basic Information
CAS
347-55-7
Multi CAS
Yes
Molecular Formula
C7F3H6NS
Molecular Weight
193.190000
Exact Mass
193.017305
InChI
InChI=1S/C7H6F3NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2
InChIKey
HIPLFBJHUALLRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.77
TPSA
26.02
LogP / Solubility
WLOGP
2.88
MLOGP
2.53
XLogP3
3
Consensus LogP
2.8
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-1.85
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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- CAS RN: 348-19-6
- Product Code: starshine_CAS348-19-6
- Purity/Analytical method: >99.0%
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