CAS RN: 351-36-0
3-(TRIFLUOROMETHYL)ACETANILIDE
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS351-36-0
- Purity/Analytical Methods: >99.0%
351-36-0 / N-[3-(trifluoromethyl)phenyl]acetamide
Basic Information
CAS
351-36-0
Multi CAS
Yes
Molecular Formula
C9F3H8NO
Molecular Weight
203.160000
Exact Mass
203.055798
InChI
InChI=1S/C9H8F3NO/c1-6(14)13-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKey
HNIPNANLYHXYDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.75
TPSA
29.1
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
2.6
Consensus LogP
2.53
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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