CAS RN: 1806421-84-0
Benzene, 1,3,5-trifluoro-2-iodo-4-methoxy-
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- Product code: starshine_CAS1806421-84-0
- Purity/Analytical Methods: >99.0%
1806421-84-0 / 1,3,5-trifluoro-2-iodo-4-methoxybenzene
Basic Information
CAS
1806421-84-0
Multi CAS
No
Molecular Formula
C7H4F3IO
Molecular Weight
288.010000
Exact Mass
287.925900
SMILES
COC1=C(C(=C(C=C1F)F)I)F
InChI
InChI=1S/C7H4F3IO/c1-12-7-4(9)2-3(8)6(11)5(7)10/h2H,1H3
InChIKey
KYOVSZRVMSOJEH-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
1
Molar refractivity
45.59
TPSA
9.23
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
2.8
Consensus LogP
2.64
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-2.55
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
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