Molecule

ID:47805

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇F₃N₂
Molecular Mass
294.3147896
Exact Mass
294.13438321
Charge
0
InChI
InChI=1S/C16H17F3N2/c1-2-21(11-12-6-4-3-5-7-12)15-9-8-13(20)10-14(15)16(17,18)19/h3-10H,2,11,20H2,1H3
InChIKey
PKXKKYUQIYXPPQ-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(cc1C(F)(F)F)N)Cc1ccccc1
Isomeric Smiles
c1(C(F)(F)F)c(N(Cc2ccccc2)CC)ccc(c1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.104328
LogD (pH = 7.4)
4.2099633
Log P
4.2114935
Molar Refractivity
80.5219
Polarizability
28.685799
Polar Surface Area
29.26
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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