Molecule

ID:95352

General Information
Structure
Molecular Formula
C₉H₈BrF₃O₂
Molecular Mass
285.0578296
Exact Mass
283.96597616
Charge
0
InChI
InChI=1S/C9H8BrF3O2/c1-2-14-8-4-3-6(5-7(8)10)15-9(11,12)13/h3-5H,2H2,1H3
InChIKey
TUATZBRJLHRCCS-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1Br)OC(F)(F)F
Isomeric Smiles
O(c1c(cc(cc1)OC(F)(F)F)Br)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.3722467
LogD (pH = 7.4)
4.3722467
Log P
4.3722467
Molar Refractivity
47.9629
Polarizability
19.781816
Polar Surface Area
18.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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