CAS RN: 1020992-68-0
4-bromo-2-(chloromethyl)-1-fluorobenzene
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1020992-68-0
- Purity/Analytical Methods: >99.0%
1020992-68-0 / 4-bromo-2-(chloromethyl)-1-fluorobenzene
4-Bromo-2-(chloromethyl)-1-fluorobenzene | MFCD11156107 | Benzene, 4-bromo-2-(chloromethyl)-1-fluoro-
Basic Information
CAS
1020992-68-0
Multi CAS
No
Molecular Formula
C7H5BrClF
Molecular Weight
223.470000
Exact Mass
221.924720
SMILES
C1=CC(=C(C=C1Br)CCl)F
InChI
InChI=1S/C7H5BrClF/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,4H2
InChIKey
JKXAKUDNMINKEU-UHFFFAOYSA-N
Synonyms
4-Bromo-2-(chloromethyl)-1-fluorobenzene
MFCD11156107
Benzene, 4-bromo-2-(chloromethyl)-1-fluoro-
SCHEMBL20560539
SCHEMBL27701174
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.66
TPSA
0.0000
LogP / Solubility
WLOGP
3.33
MLOGP
2.93
XLogP3
3.1
Consensus LogP
3.12
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-1.72
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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