CAS RN: 393-77-1
2,6-Dinitro-4-(trifluoromethyl)phenol
Product Availability
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5 package records5 with current stock2 grade groups
- Product code: ICTD2880
- Purity/Analytical Methods: >97.0%(GC)(T)
393-77-1 / 2,6-dinitro-4-(trifluoromethyl)phenol
Basic Information
CAS
393-77-1
Multi CAS
Yes
Molecular Formula
C7F3H3N2O5
Molecular Weight
252.100000
Exact Mass
251.999406
InChI
InChI=1S/C7H3F3N2O5/c8-7(9,10)3-1-4(11(14)15)6(13)5(2-3)12(16)17/h1-2,13H
InChIKey
FXZGYEWQIGIFMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
46.42
TPSA
106.51
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
2.1
Consensus LogP
2.1
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
