CAS RN: 158579-82-9
5-NITRO-2-(TRIFLUOROMETHOXY)ANILINE
Product Availability
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS158579-82-9
- Purity/Analytical Methods: >99.0%
158579-82-9 / 5-nitro-2-(trifluoromethoxy)aniline
Basic Information
CAS
158579-82-9
Multi CAS
No
Molecular Formula
C7H5F3N2O3
Molecular Weight
222.120000
Exact Mass
222.025227
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])N)OC(F)(F)F
InChI
InChI=1S/C7H5F3N2O3/c8-7(9,10)15-6-2-1-4(12(13)14)3-5(6)11/h1-3H,11H2
InChIKey
QMEGHVYHZCJNOH-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
44.19
TPSA
78.39
LogP / Solubility
WLOGP
2.08
MLOGP
1.83
XLogP3
2.7
Consensus LogP
2.2
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.6
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
