Molecule

ID:42571

General Information
Structure
Molecular Formula
C₁₀H₁₃F₃N₂
Molecular Mass
218.2188296
Exact Mass
218.10308309
Charge
0
InChI
InChI=1S/C10H13F3N2/c1-6(2)15-9-4-3-7(5-8(9)14)10(11,12)13/h3-6,15H,14H2,1-2H3
InChIKey
ZNVHJHXDEMIHDL-UHFFFAOYSA-N
Canonic Smiles
CC(Nc1ccc(cc1N)C(F)(F)F)C
Isomeric Smiles
c1(cc(c(NC(C)C)cc1)N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.137732
LogD (pH = 7.4)
2.2664137
Log P
2.2683294
Molar Refractivity
56.0933
Polarizability
19.23264
Polar Surface Area
38.05
Rotatable Bonds
3
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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