CAS RN: 1369775-42-7
1-Fluoro-4-iodo-2-isopropylbenzene
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: LINF897586
1369775-42-7 / 1-fluoro-4-iodo-2-propan-2-ylbenzene
Basic Information
CAS
1369775-42-7
Multi CAS
No
Molecular Formula
C9H10FI
Molecular Weight
264.080000
Exact Mass
263.981130
SMILES
CC(C)C1=C(C=CC(=C1)I)F
InChI
InChI=1S/C9H10FI/c1-6(2)8-5-7(11)3-4-9(8)10/h3-6H,1-2H3
InChIKey
CCBMKKGPUDCUHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
53.21
TPSA
0.0000
LogP / Solubility
WLOGP
3.55
MLOGP
3.13
XLogP3
3.8
Consensus LogP
3.49
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly 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)
-1.81
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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