CAS RN: 1468662-00-1
2-(2,2-Dibromovinyl)-1-chloro-3-fluorobenzene
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1468662-00-1
- Purity/Analytical Methods: >99.0%
1468662-00-1 / 1-chloro-2-(2,2-dibromoethenyl)-3-fluorobenzene
Basic Information
CAS
1468662-00-1
Multi CAS
No
Molecular Formula
C8H4Br2ClF
Molecular Weight
314.370000
Exact Mass
313.833180
SMILES
C1=CC(=C(C(=C1)Cl)C=C(Br)Br)F
InChI
InChI=1S/C8H4Br2ClF/c9-8(10)4-5-6(11)2-1-3-7(5)12/h1-4H
InChIKey
ZJPCIHNRXBMLST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.24
TPSA
0.0000
LogP / Solubility
WLOGP
4.57
MLOGP
4.03
XLogP3
4.7
Consensus LogP
4.43
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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