Molecule

ID:20179

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆F₃NO
Molecular Mass
247.2567496
Exact Mass
247.1183988
Charge
0
InChI
InChI=1S/C12H16F3NO/c1-8(2)5-6-17-11-4-3-9(16)7-10(11)12(13,14)15/h3-4,7-8H,5-6,16H2,1-2H3
InChIKey
AVSLMZBOOKAYGV-UHFFFAOYSA-N
Canonic Smiles
CC(CCOc1ccc(cc1C(F)(F)F)N)C
Isomeric Smiles
c1(C(F)(F)F)c(ccc(c1)N)OCCC(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4551964
LogD (pH = 7.4)
3.4751546
Log P
3.4754152
Molar Refractivity
61.6175
Polarizability
22.431875
Polar Surface Area
35.25
Rotatable Bonds
5
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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