Molecule

ID:4462

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆F₃NO
Molecular Mass
295.2995496
Exact Mass
295.1183988
Charge
0
InChI
InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2
InChIKey
WIQRCHMSJFFONW-UHFFFAOYSA-N
Canonic Smiles
NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F
Isomeric Smiles
FC(F)(F)c1ccc(OC(CCN)c2ccccc2)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7320839
LogD (pH = 7.4)
1.4558952
Log P
3.7406392
Molar Refractivity
75.5929
Polarizability
28.61059
Polar Surface Area
35.25
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.8
LOG S
-4.51
Solubility (Water)
9.15e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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