CAS RN: 169255-50-9
2,6-Diiodo-4-(trifluoroMethyl)phenol
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS169255-50-9
- Purity/Analytical Methods: >99.0%
169255-50-9 / 2,6-diiodo-4-(trifluoromethyl)phenol
Basic Information
CAS
169255-50-9
Multi CAS
No
Molecular Formula
C7H3F3I2O
Molecular Weight
413.900000
Exact Mass
413.822540
SMILES
C1=C(C=C(C(=C1I)O)I)C(F)(F)F
InChI
InChI=1S/C7H3F3I2O/c8-7(9,10)3-1-4(11)6(13)5(12)2-3/h1-2,13H
InChIKey
PFTYBCBURDKLTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.54
TPSA
20.23
LogP / Solubility
WLOGP
3.62
MLOGP
3.21
XLogP3
3.8
Consensus LogP
3.54
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67
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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