Molecule

ID:47786

General Information
Structure
Molecular Formula
C₁₂H₁₇F₃N₂
Molecular Mass
246.2719896
Exact Mass
246.13438321
Charge
0
InChI
InChI=1S/C12H17F3N2/c1-3-4-7-17(2)11-6-5-9(16)8-10(11)12(13,14)15/h5-6,8H,3-4,7,16H2,1-2H3
InChIKey
TUPCAKFXJKQYSJ-UHFFFAOYSA-N
Canonic Smiles
CCCCN(c1ccc(cc1C(F)(F)F)N)C
Isomeric Smiles
c1(C(F)(F)F)c(ccc(c1)N)N(CCCC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3359241
LogD (pH = 7.4)
3.4524016
Log P
3.454111
Molar Refractivity
65.0343
Polarizability
22.857292
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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