CAS RN: 868692-81-3
4-Bromo-2-iodo-5-(trifluoromethyl)aniline
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS868692-81-3
- Purity/Analytical Methods: >99.0%
868692-81-3 / 4-bromo-2-iodo-5-(trifluoromethyl)aniline
Basic Information
CAS
868692-81-3
Multi CAS
No
Molecular Formula
BC7H4InRf3
Molecular Weight
365.920000
Exact Mass
364.852390
InChI
InChI=1S/C7H4BrF3IN/c8-4-2-5(12)6(13)1-3(4)7(9,10)11/h1-2H,13H2
InChIKey
SKAKTQHZBAPCBH-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
56.27
TPSA
26.02
LogP / Solubility
WLOGP
3.65
MLOGP
3.24
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36
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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![CAS 868705-03-7 PalladiuM, [1,3-bis[2,6-bis(1-Methylethyl)phenyl]-1,3-dihydro-2H-iMidazol-2-ylidene]chloro(2,4-pentanedionato-.kappa.O,.kappa.O’)-, (SP-4-2)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/868705-03-7.gif)
